From 3b2a70f7e65a10c3ca11c6e118aad91e5f34d31e Mon Sep 17 00:00:00 2001 From: Aakankschit Nandkeolyar Date: Thu, 13 Feb 2025 14:39:24 -0800 Subject: [PATCH 1/6] Updating analysis to NOT include SAMPL8-20 pKa of 11.44 since microstate with formal charge was not included in our list. Changing 3DS method category to QM+LEC from LFER. Adding .csv file with formal charges for all microstates --- .../microstates/all_microstates.csv | 291 +++++ physical_properties/pKa/README.md | 2 +- physical_properties/pKa/experimental_pKas.csv | 3 +- .../pKa/macrostate_analysis/README.md | 2 +- .../functions_pKa_macrostate_analysis.py | 2 +- ...acrostate_analysis_selected_transitions.py | 6 +- .../Correlation_statistics.csv | 24 +- .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 28371 -> 30344 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 28467 -> 28741 bytes .../Correlation_Plots/pKa-3DS-2Corr_plot.pdf | Bin 28715 -> 29990 bytes .../Correlation_Plots/pKa-3DS-3Corr_plot.pdf | Bin 29271 -> 28946 bytes .../pKa-RobertRaddi_AdaBoostCorr_plot.pdf | Bin 28996 -> 30537 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 27874 -> 29765 bytes .../pKa-RobertRaddi_RFCorr_plot.pdf | Bin 27591 -> 29042 bytes .../pKa-RobertRaddi_XGBoostCorr_plot.pdf | Bin 29164 -> 30460 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 27493 -> 29035 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 27169 -> 28465 bytes ..._SabatinoRodriguezPaluch_uESECorr_plot.pdf | Bin 29038 -> 30603 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 29802 -> 31020 bytes .../analysis_outputs_all/Error_statistics.csv | 42 +- .../abs_error_bymethod_plot.pdf | Bin 21025 -> 20859 bytes .../abs_error_bymol_plot.pdf | Bin 15412 -> 14850 bytes .../macrostate_pKa_data.csv | 1037 ++++++++--------- .../mean_abs_error_plot.pdf | Bin 14854 -> 14298 bytes .../analysis_outputs_all/mean_error_plot.pdf | Bin 14504 -> 13666 bytes .../popular_transitions_pKa_data.csv | 588 +++++----- .../analysis_outputs_all/rmse_plot.pdf | Bin 14296 -> 13735 bytes .../Correlation_statistics.csv | 12 +- .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 28356 -> 30374 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 28496 -> 28748 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 27867 -> 29756 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 27487 -> 29016 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 27159 -> 28477 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 30292 -> 30996 bytes .../Error_statistics.csv | 42 +- .../abs_error_bymethod_plot.pdf | Bin 19841 -> 19723 bytes .../abs_error_bymol_plot.pdf | Bin 15451 -> 14894 bytes .../macrostate_pKa_data.csv | 535 +++++---- .../mean_abs_error_plot.pdf | Bin 14886 -> 14332 bytes .../mean_error_plot.pdf | Bin 14563 -> 13700 bytes .../popular_transitions_pKa_data.csv | 294 +++-- .../analysis_outputs_ranked/rmse_plot.pdf | Bin 14325 -> 13778 bytes .../selected_transitions.csv | 1 - .../Correlation_statistics.csv | 24 +- .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 28756 -> 30525 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 28315 -> 28860 bytes .../Correlation_Plots/pKa-3DS-2Corr_plot.pdf | Bin 28830 -> 29059 bytes .../Correlation_Plots/pKa-3DS-3Corr_plot.pdf | Bin 27663 -> 29151 bytes .../pKa-RobertRaddi_AdaBoostCorr_plot.pdf | Bin 29111 -> 29600 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 28132 -> 29501 bytes .../pKa-RobertRaddi_RFCorr_plot.pdf | Bin 27806 -> 28900 bytes .../pKa-RobertRaddi_XGBoostCorr_plot.pdf | Bin 28573 -> 30243 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 27040 -> 29297 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 27092 -> 28905 bytes ..._SabatinoRodriguezPaluch_uESECorr_plot.pdf | Bin 29512 -> 31111 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 30038 -> 31064 bytes .../analysis_outputs_all/Error_statistics.csv | 42 +- .../abs_error_bymethod_plot.pdf | Bin 20768 -> 20573 bytes .../abs_error_bymol_plot.pdf | Bin 15335 -> 14818 bytes .../macrostate_pKa_data.csv | 1037 ++++++++--------- .../mean_abs_error_plot.pdf | Bin 14905 -> 14345 bytes .../analysis_outputs_all/mean_error_plot.pdf | Bin 14480 -> 13928 bytes .../popular_transitions_pKa_data.csv | 588 +++++----- .../analysis_outputs_all/rmse_plot.pdf | Bin 14348 -> 13846 bytes .../Correlation_statistics.csv | 12 +- .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 28726 -> 30548 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 28264 -> 28867 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 28117 -> 29486 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 27031 -> 29280 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 27084 -> 28898 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 30006 -> 31078 bytes .../Error_statistics.csv | 42 +- .../abs_error_bymethod_plot.pdf | Bin 19844 -> 19448 bytes .../abs_error_bymol_plot.pdf | Bin 15490 -> 14921 bytes .../macrostate_pKa_data.csv | 535 +++++---- .../mean_abs_error_plot.pdf | Bin 14881 -> 14327 bytes .../mean_error_plot.pdf | Bin 14482 -> 13975 bytes .../popular_transitions_pKa_data.csv | 294 +++-- .../analysis_outputs_ranked/rmse_plot.pdf | Bin 14320 -> 13813 bytes physical_properties/pKa/submissions/README.md | 3 +- .../pKa/submissions/pKa-3DS-1.csv | 2 +- .../pKa/submissions/pKa-3DS-2.csv | 2 +- .../pKa/submissions/pKa-3DS-3.csv | 2 +- 83 files changed, 2831 insertions(+), 2633 deletions(-) create mode 100644 physical_properties/microstates/all_microstates.csv diff --git a/physical_properties/microstates/all_microstates.csv b/physical_properties/microstates/all_microstates.csv new file mode 100644 index 0000000..83de4db --- /dev/null +++ b/physical_properties/microstates/all_microstates.csv @@ -0,0 +1,291 @@ +microstate ID,canonical isomeric SMILES,Estimated Formal Charge +SAMPL8-16_micro000,CC(C)(C)OC(=O)NCc1[nH]c2ccccc2n1,0 +SAMPL8-16_micro001,CC(C)(C)OC(=NCC1=Nc2ccccc2[NH2+]1)O,1 +SAMPL8-16_micro002,CC(C)(C)OC(=NC=C1Nc2ccccc2N1)O,0 +SAMPL8-16_micro003,CC(C)(C)OC(=O)NC=C1[NH2+]c2ccccc2N1,1 +SAMPL8-16_micro004,CC(C)(C)OC(=O)NCc1[nH]c2ccccc2[nH+]1,1 +SAMPL8-16_micro005,CC(C)(C)OC(=O)N=CC1Nc2ccccc2N1,0 +SAMPL8-16_micro006,CC(C)(C)OC(=O)N=CC1[NH2+]c2ccccc2N1,1 +SAMPL8-16_micro007,CC(C)(C)OC(=O)NC=C1Nc2ccccc2N1,0 +SAMPL8-16_micro008,CC(C)(C)OC(=NCc1[nH]c2ccccc2[nH+]1)O,1 +SAMPL8-16_micro009,CC(C)(C)OC(=NC=C1[NH2+]c2ccccc2N1)O,1 +SAMPL8-16_micro010,CC(C)(C)OC(=O)NCC1=Nc2ccccc2[NH2+]1,1 +SAMPL8-16_micro011,CC(C)(C)OC(=NCc1[nH]c2ccccc2n1)O,0 +SAMPL8-7_micro000,c1cc2c(cc1Br)n(c(n2)N)CC3(CCOCC3)O,0 +SAMPL8-7_micro001,c1cc2c(cc1Br)n(c(=N)[n-]2)CC3(CCOCC3)O,-1 +SAMPL8-7_micro002,c1cc2c(cc1Br)[n+](c([nH]2)N)CC3(CCOCC3)O,1 +SAMPL8-7_micro003,c1cc2c(cc1Br)n(c(n2)[NH3+])CC3(CCOCC3)O,1 +SAMPL8-7_micro004,c1cc2c(cc1Br)n(c(=N)[nH]2)CC3(CCOCC3)O,0 +SAMPL8-8_micro000,COC(=O)c1cn2cccc(c2n1)C(F)(F)F,0 +SAMPL8-8_micro001,COC(=C1C=[n+]2cccc(c2=[NH+]1)C(F)(F)F)[O-],1 +SAMPL8-8_micro002,COC(=C1C=[n+]2cccc(c2=N1)C(F)(F)F)O,1 +SAMPL8-19_micro000,CN1c2ccccc2NC1=CSc3[nH]c(=O)c(cn3)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro001,CN1c2ccccc2[NH2+]C1=CSc3[nH]cc(c(=O)n3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro002,C[n+]1c2ccccc2[nH]c1CSc3[nH]cc(c(=O)[nH+]3)Cc4cnc(nc4)OC,2 +SAMPL8-19_micro003,Cn1c2ccccc2[nH+]c1CSc3[nH+]c(c(cn3)Cc4cnc(nc4)OC)O,2 +SAMPL8-19_micro004,CN1c2ccccc2NC1=CSc3[nH+]cc(c(n3)O)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro005,C[n+]1c2ccccc2[nH]c1CSc3[nH]c(=O)c(cn3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro006,Cn1c2ccccc2nc1CSc3[nH]cc(c(=O)[nH+]3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro007,Cn1c2ccccc2nc1CSc3[nH]c(=O)c(cn3)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro008,C[n+]1c2ccccc2[nH]c1CSc3ncc(c(n3)O)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro009,Cn1c2ccccc2[nH+]c1CSc3[nH]cc(c(=O)n3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro010,CN1c2ccccc2NC1=CSc3[n-]c(=O)c(cn3)Cc4cnc(nc4)OC,-1 +SAMPL8-19_micro011,Cn1c2ccccc2nc1CSc3[n-]c(=O)c(cn3)Cc4cnc(nc4)OC,-1 +SAMPL8-19_micro012,CN1c2ccccc2[NH2+]C1=CSc3[nH]c(=O)c(c[nH+]3)Cc4cnc(nc4)OC,2 +SAMPL8-19_micro013,Cn1c2ccccc2nc1CSc3[nH]cc(c(=O)n3)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro014,CN1c2ccccc2[NH2+]C1=CSc3[n-]c(=O)c(cn3)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro015,Cn1c2ccccc2nc1CSc3ncc(c(n3)O)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro016,CN1c2ccccc2[NH2+]C1=CSc3[nH]c(=O)c(cn3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro017,Cn1c2ccccc2[nH+]c1CSc3[nH+]cc(c(n3)O)Cc4cnc(nc4)OC,2 +SAMPL8-19_micro018,Cn1c2ccccc2nc1CSc3[nH+]c(c(cn3)Cc4cnc(nc4)OC)O,1 +SAMPL8-19_micro019,Cn1c2ccccc2nc1CSc3[nH+]cc(c(n3)O)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro020,CN1c2ccccc2NC1=CSc3ncc(c(n3)O)Cc4cnc(nc4)OC,0 +SAMPL8-19_micro021,CN1c2ccccc2[NH2+]C1=CSc3[nH+]cc(c(n3)O)Cc4cnc(nc4)OC,2 +SAMPL8-19_micro022,CN1c2ccccc2NC1=CSc3[nH]c(=O)c(c[nH+]3)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro023,CN1c2ccccc2[NH2+]C1=CSc3ncc(c(n3)O)Cc4cnc(nc4)OC,1 +SAMPL8-19_micro024,Cn1c2ccccc2[nH+]c1CSc3ncc(c(n3)[O-])Cc4cnc(nc4)OC,0 +SAMPL8-19_micro025,CN1c2ccccc2NC1=CSc3[nH]cc(c(=O)n3)Cc4cnc(nc4)OC,0 +SAMPL8-23_micro000,C=C1Nc2cc(ccc2S1)O,0 +SAMPL8-23_micro001,C=C1[NH2+]c2cc(ccc2S1)O,1 +SAMPL8-23_micro002,C=C1Nc2cc(ccc2S1)[O-],-1 +SAMPL8-23_micro003,Cc1[nH+]c2cc(ccc2s1)[O-],0 +SAMPL8-23_micro004,C=C1[NH2+]c2cc(ccc2S1)[O-],0 +SAMPL8-23_micro005,Cc1nc2cc(ccc2s1)[O-],-1 +SAMPL8-23_micro006,Cc1[nH+]c2cc(ccc2s1)O,1 +SAMPL8-23_micro007,Cc1nc2cc(ccc2s1)O,0 +SAMPL8-11_micro000,Cn1c2c(c(cnc2ccc1=O)F)OC[C@H]3CC[C@@H](CC3)N,0 +SAMPL8-11_micro001,Cn1c2c(c(cnc2ccc1=O)F)OC[C@H]3CC[C@@H](CC3)[NH3+],1 +SAMPL8-11_micro002,C[n+]1c2c(c(c[nH+]c2ccc1[O-])F)OC[C@H]3CC[C@@H](CC3)N,1 +SAMPL8-11_micro003,Cn1c2c(c(c[nH+]c2ccc1=O)F)OC[C@H]3CC[C@@H](CC3)[NH3+],2 +SAMPL8-11_micro004,C[n+]1c2c(c(cnc2ccc1O)F)OC[C@H]3CC[C@@H](CC3)N,1 +SAMPL8-11_micro005,C[n+]1c2c(c(cnc2ccc1O)F)OC[C@H]3CC[C@@H](CC3)[NH3+],2 +SAMPL8-22_micro000,COc1cc2c(cc1OC)nc([nH]c2=N)Cl,0 +SAMPL8-22_micro001,COc1cc2c(cc1OC)[n-]c(nc2=N)Cl,-1 +SAMPL8-22_micro002,COc1cc2c(cc1OC)nc(nc2N)Cl,0 +SAMPL8-22_micro003,COc1cc2c(cc1OC)[nH]c(nc2=N)Cl,0 +SAMPL8-22_dortmund002,COc1cc2[nH+]c(Cl)nc(N)c2cc1OC,1 +SAMPL8-22_dortmund004,COc1cc2nc(Cl)[nH]c(=[NH2+])c2cc1OC,1 +SAMPL8-22_dortmund005,COc1cc2[nH]c(Cl)nc(=[NH2+])c2cc1OC,1 +SAMPL8-22_dortmund001,COc1cc2[nH+]c(Cl)[nH]c(=[NH2+])c2cc1OC,2 +SAMPL8-22_dortmund003,COc1cc2[nH+]c(Cl)[nH]c(=[NH2+])c2cc1OC,2 +SAMPL8-1_micro000,c1ccc(c(c1)C(=O)O)Nc2cccc(c2)C(F)(F)F,0 +SAMPL8-1_micro001,c1cc(cc(c1)N=C2C=CC=CC2C(=O)[O-])C(F)(F)F,-1 +SAMPL8-1_micro002,c1cc(cc(c1)N=C2C=CC=CC2=C(O)[O-])C(F)(F)F,-1 +SAMPL8-1_micro003,c1cc(cc(c1)N=C2CC=CC=C2C(=O)[O-])C(F)(F)F,-1 +SAMPL8-1_micro004,c1ccc(c(c1)C(=O)[O-])Nc2cccc(c2)C(F)(F)F,-1 +SAMPL8-1_micro005,c1cc(cc(c1)[NH+]=C2C=CC=CC2=C([O-])[O-])C(F)(F)F,-1 +SAMPL8-1_micro006,c1cc(cc(c1)N=C2C=CC=CC2=C(O)O)C(F)(F)F,0 +SAMPL8-1_micro007,c1cc(cc(c1)N=C2CC=CC=C2C(=O)O)C(F)(F)F,0 +SAMPL8-1_micro008,c1cc(cc(c1)N=C2C=CCC=C2C(=O)[O-])C(F)(F)F,-1 +SAMPL8-1_micro009,c1cc(cc(c1)N=C2C=CC=CC2C(=O)O)C(F)(F)F,0 +SAMPL8-1_micro010,c1cc(cc(c1)N=C2C=CCC=C2C(=O)O)C(F)(F)F,0 +SAMPL8-1_dortmund001,O=C(O)c1ccccc1[NH2+]c1cccc(C(F)(F)F)c1,1 +SAMPL8-10_micro000,CS(=O)(=O)c1cccc(c1)c2ccc(cc2)CNCc3c(cccc3Cl)F,0 +SAMPL8-10_micro001,CS(=O)(=O)c1cccc(c1)c2ccc(cc2)C[NH2+]Cc3c(cccc3Cl)F,1 +SAMPL8-17_micro000,c1cc2c(cc1Br)n(c(n2)N)CC3(CCOCC3)CO,0 +SAMPL8-17_micro001,c1cc2c(cc1Br)n(c(n2)[NH-])CC3(CCOCC3)CO,-1 +SAMPL8-17_micro002,c1cc2c(cc1Br)n(c([nH+]2)N)CC3(CCOCC3)CO,1 +SAMPL8-17_micro003,c1cc2c(cc1Br)n(c(n2)[NH3+])CC3(CCOCC3)CO,1 +SAMPL8-17_micro004,c1cc2c(cc1Br)n(c(=N)[nH]2)CC3(CCOCC3)CO,0 +SAMPL8-17_micro005,c1cc2c(cc1Br)n(c(n2)N)CC3(CCOCC3)C[O-],-1 +SAMPL8-6_micro000,Cc1ccc(cc1NCc2ccc(s2)C(=O)O)Cl,0 +SAMPL8-6_micro001,Cc1ccc(cc1NCc2ccc(s2)C(=O)[O-])Cl,-1 +SAMPL8-6_micro002,Cc1ccc(cc1[NH2+]C=c2ccc(=C(O)O)s2)Cl,1 +SAMPL8-6_micro003,Cc1ccc(cc1[NH2+]Cc2ccc(s2)C(=O)O)Cl,1 +SAMPL8-6_micro004,Cc1ccc(cc1[NH2+]C=c2ccc(=C(O)[O-])s2)Cl,0 +SAMPL8-6_micro005,Cc1ccc(cc1NC=c2ccc(=C(O)O)s2)Cl,0 +SAMPL8-6_micro006,Cc1ccc(cc1N=Cc2ccc(s2)C(O)[O-])Cl,-1 +SAMPL8-6_micro007,Cc1ccc(cc1[NH2+]Cc2ccc(s2)C(=O)[O-])Cl,0 +SAMPL8-6_micro008,Cc1ccc(cc1N=Cc2ccc(s2)C(O)O)Cl,0 +SAMPL8-6_micro009,Cc1ccc(cc1NC=c2ccc(=C(O)[O-])s2)Cl,-1 +SAMPL8-9_micro000,c1cc2c(cc1Br)n(c(n2)N)CC3(CCCCC3)O,0 +SAMPL8-9_micro001,c1cc2c(cc1Br)n(c(=N)[n-]2)CC3(CCCCC3)O,-1 +SAMPL8-9_micro002,c1cc2c(cc1Br)[n+](c([nH]2)N)CC3(CCCCC3)O,1 +SAMPL8-9_micro003,c1cc2c(cc1Br)n(c(=N)[nH]2)CC3(CCCCC3)O,0 +SAMPL8-9_micro004,c1cc2c(cc1Br)n(c(n2)[NH3+])CC3(CCCCC3)O,1 +SAMPL8-18_micro000,COc1ccc(cc1OC)N=c2c3ccccc3nc([nH]2)Cl,0 +SAMPL8-18_micro001,COc1ccc(cc1OC)N=c2c3ccccc3[nH]c(n2)Cl,0 +SAMPL8-18_micro002,COc1ccc(cc1OC)Nc2c3ccccc3nc(n2)Cl,0 +SAMPL8-18_micro003,COc1ccc(cc1OC)Nc2c3ccccc3nc([nH+]2)Cl,1 +SAMPL8-18_micro004,COc1ccc(cc1OC)Nc2c3ccccc3[nH+]c(n2)Cl,1 +SAMPL8-18_micro005,COc1ccc(cc1OC)[N-]c2c3ccccc3nc(n2)Cl,-1 +SAMPL8-20_micro000,c1ccc(cc1)c2c(cc3c(=N)[nH][nH]c3n2)Cl,0 +SAMPL8-20_micro001,c1ccc(cc1)c2c(cc-3c(=N)[nH]nc3[nH]2)Cl,0 +SAMPL8-20_micro002,c1ccc(cc1)c2c(cc-3c(n[nH+]c3[nH]2)N)Cl,1 +SAMPL8-20_micro003,c1ccc(cc1)c2c(cc3c([nH+][nH]c3n2)N)Cl,1 +SAMPL8-20_micro004,c1ccc(cc1)C2=NC3=NN=C(C3=CC2Cl)N,0 +SAMPL8-20_micro005,c1ccc(cc1)C2=C(CC3C(=[NH2+])N=NC3=N2)Cl,1 +SAMPL8-20_micro006,c1ccc(cc1)c2c(cc-3c([nH+]nc3[nH]2)N)Cl,1 +SAMPL8-20_micro007,c1ccc(cc1)C2=NC3=NNC(=[NH2+])C3C=C2Cl,1 +SAMPL8-20_micro008,c1ccc(cc1)C2C(C=C3C(=N)N=NC3=N2)Cl,0 +SAMPL8-20_micro009,c1ccc(cc1)C2=NC3=NNC(=N)C3=CC2Cl,0 +SAMPL8-20_micro010,c1ccc(cc1)C2=C(CC3=C(N=NC3=N2)N)Cl,0 +SAMPL8-20_micro011,c1ccc(cc1)c2c(cc3c([nH]nc3n2)[NH3+])Cl,1 +SAMPL8-20_micro012,c1ccc(cc1)C2=C(CC3=C(N2)N=NC3=N)Cl,0 +SAMPL8-20_micro013,c1ccc(cc1)C2=NC3=NNC(=N)C3C=C2Cl,0 +SAMPL8-20_micro014,c1ccc(cc1)C2=NC3=C(CC2Cl)C(=[NH2+])N=N3,1 +SAMPL8-20_micro015,c1ccc(cc1)c2c(cc-3c(nnc3[nH]2)[NH3+])Cl,1 +SAMPL8-20_micro016,c1ccc(cc1)c2c(cc-3c(=N)[nH][nH+]c3[nH]2)Cl,1 +SAMPL8-20_micro017,c1ccc(cc1)c2c(cc3c([nH]nc3n2)N)Cl,0 +SAMPL8-20_micro018,c1ccc(cc1)c2c(cc-3c(nnc3[nH]2)N)Cl,0 +SAMPL8-20_micro019,c1ccc(cc1)C2C(=CC3=C(N=NC3=N2)N)Cl,0 +SAMPL8-20_micro020,c1ccc(cc1)C2C(=CC3C(=N)N=NC3=N2)Cl,0 +SAMPL8-20_micro021,c1ccc(cc1)C2=NC3=NN=C(C3C=C2Cl)N,0 +SAMPL8-20_micro022,c1ccc(cc1)c2c(cc3c(n[nH]c3n2)N)Cl,0 +SAMPL8-20_micro023,c1ccc(cc1)C2C(=CC3=C(N2)N=NC3=N)Cl,0 +SAMPL8-20_micro024,c1ccc(cc1)C2=NC3=C(CC2Cl)C(=N)N=N3,0 +SAMPL8-20_micro025,c1ccc(cc1)C2=C(CC3=C(N2)N=NC3=[NH2+])Cl,1 +SAMPL8-20_micro026,c1ccc(cc1)c2c(cc3c(n[nH]c3n2)[NH3+])Cl,1 +SAMPL8-20_micro027,c1ccc(cc1)C2=C(CC3C(=N)N=NC3=N2)Cl,0 +SAMPL8-20_micro028,c1ccc(cc1)C2=C(CC3=C(N=NC3=N2)[NH3+])Cl,1 +SAMPL8-3_micro000,c1cc(oc1)CN=C2C=C(C(=CC2=C(O)O)S(=O)(=O)N)Cl,0 +SAMPL8-3_micro001,c1cc(oc1)CN=C2CC(=C(C=C2C(=O)[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro002,c1cc(oc1)CN=C2CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl,0 +SAMPL8-3_micro003,c1cc(oc1)CN=C2CC(=C(C=C2C(=O)O)S(=O)(=O)[NH-])Cl,-1 +SAMPL8-3_micro004,c1cc(oc1)CN=C2C=C(C(C=C2C(=O)O)S(=O)(=O)N)Cl,0 +SAMPL8-3_micro005,c1cc(oc1)CN=C2C=C(C(=CC2=C(O)[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro006,c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)N)Cl,0 +SAMPL8-3_micro007,c1cc(oc1)CN=C2C=C(C(C=C2C(=O)[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_micro008,c1cc(oc1)CN=C2C=C(C(=CC2C(=O)O)S(=O)(=O)N)Cl,0 +SAMPL8-3_micro009,c1cc(oc1)CN=C2C=C(C(=CC2C(=O)[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro010,c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro011,c1cc(oc1)CN=C2C=C(C(C=C2C(=O)O)S(=O)(=O)[NH-])Cl,-1 +SAMPL8-3_micro012,c1cc(oc1)CN=C2C=C(C(=CC2=C(O)[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_micro013,c1cc(oc1)C[NH+]=C2C=C(C(=CC2=C([O-])[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_micro014,c1cc(oc1)CNc2cc(c(cc2C(=O)[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_micro015,c1cc(oc1)CN=C2C=C(C(=CC2=C(O)O)S(=O)(=O)[NH-])Cl,-1 +SAMPL8-3_micro016,c1cc(oc1)CNc2cc(c(cc2C(=O)O)S(=O)(=O)[NH-])Cl,-1 +SAMPL8-3_micro017,c1cc(oc1)CN=C2C=C(C(=CC2C(=O)O)S(=O)(=O)[NH-])Cl,-1 +SAMPL8-3_micro018,c1cc(oc1)CN=C2C=C(C(C=C2C(=O)[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro019,c1cc(oc1)CN=C2CC(=C(C=C2C(=O)[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_micro020,c1cc(oc1)C[NH+]=C2C=C(C(=CC2=C([O-])[O-])S(=O)(=O)N)Cl,-1 +SAMPL8-3_micro021,c1cc(oc1)CN=C2C=C(C(=CC2C(=O)[O-])S(=O)(=O)[NH-])Cl,-2 +SAMPL8-3_dortmund001,NS(=O)(=O)C1=CC(=C(O)O)/C(=[NH+]/Cc2ccco2)C=C1Cl,1 +SAMPL8-12_micro000,Cc1ccc(cc1)Cc2cnc(nc2N3CCOCC3)N,0 +SAMPL8-12_micro001,Cc1ccc(cc1)Cc2c[n-]c(nc2=[N+]3CCOCC3)[NH-],-1 +SAMPL8-12_micro002,Cc1ccc(cc1)Cc2cnc(=N)[nH]c2N3CCOCC3,0 +SAMPL8-12_micro003,Cc1ccc(cc1)Cc2c[nH]c(=N)nc2N3CCOCC3,0 +SAMPL8-12_dortmund002,Cc1ccc(Cc2c[nH+]c(N)nc2N2CCOCC2)cc1,1 +SAMPL8-12_dortmund004,Cc1ccc(Cc2c[nH]c(=[NH2+])nc2N2CCOCC2)cc1,1 +SAMPL8-12_dortmund006,Cc1ccc(Cc2cnc(=[NH2+])[nH]c2N2CCOCC2)cc1,1 +SAMPL8-12_dortmund001,Cc1ccc(Cc2c[nH+]c(N)[nH]c2=[N+]2CCOCC2)cc1,2 +SAMPL8-12_dortmund003,Cc1ccc(Cc2c[nH]c(=[NH2+])nc2[NH+]2CCOCC2)cc1,2 +SAMPL8-12_dortmund005,Cc1ccc(Cc2c[nH+]c(=[NH2+])[nH]c2N2CCOCC2)cc1,2 +SAMPL8-15_micro000,Cc1ccccc1N=c2c3ccccc3[nH]c(n2)Cl,0 +SAMPL8-15_micro001,Cc1ccccc1Nc2c3ccccc3nc(n2)Cl,0 +SAMPL8-15_micro002,Cc1ccccc1N=c2c3ccccc3nc([nH]2)Cl,0 +SAMPL8-15_micro003,CC1=CC=CC=C1NC2=C3C=CC=CC3=NC(=[NH+]2)Cl,1 +SAMPL8-15_micro004,CC1=CC=CC=C1NC1=C2C=CC=CC2=[NH+]C(Cl)=N1,1 +SAMPL8-4_micro000,Cc1c([nH]c(=Nc2ccc(c(c2)Cl)C#N)s1)C(=O)O,0 +SAMPL8-4_micro001,Cc1c([nH+]c(s1)Nc2ccc(c(c2)Cl)C#N)C(=O)[O-],0 +SAMPL8-4_micro002,Cc1c([nH+]c(s1)Nc2ccc(c(c2)Cl)C#N)C(=O)O,1 +SAMPL8-4_micro003,Cc1c([nH]c(=Nc2ccc(c(c2)Cl)C#N)s1)C(=O)[O-],-1 +SAMPL8-4_micro004,Cc1c([nH]c(=Nc2ccc(c(c2)Cl)C#N)s1)C(=O)O,0 +SAMPL8-4_micro005,Cc1c(nc(s1)Nc2ccc(c(c2)Cl)C#N)C(=O)[O-],-1 +SAMPL8-4_micro006,Cc1c(nc(s1)[NH+]=C2C=CC(=C=[N-])C(=C2)Cl)C(=O)[O-],-1 +SAMPL8-4_micro007,Cc1c([nH+]c(s1)[NH+]=C2C=CC(=C=[N-])C(=C2)Cl)C(=O)O,1 +SAMPL8-4_micro008,Cc1c(nc(s1)N=C2C=CC(=C=[N-])C(=C2)Cl)C(=O)O,-1 +SAMPL8-4_micro009,Cc1c([nH+]c(s1)N=C2C=CC(=C=[N-])C(=C2)Cl)C(=O)[O-],-1 +SAMPL8-4_micro010,Cc1c(nc(s1)Nc2ccc(c(c2)Cl)C#N)C(=O)O,0 +SAMPL8-14_micro000,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc(=N)[nH]c2N,0 +SAMPL8-14_micro001,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc(=N)[n-]c2N,-2 +SAMPL8-14_micro002,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc([nH]c2=N)N,0 +SAMPL8-14_micro003,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[n-]c(nc2=N)N,-2 +SAMPL8-14_micro004,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH+]c(nc2[NH-])[NH-],-1 +SAMPL8-14_micro005,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc(nc2N)[NH-],-1 +SAMPL8-14_micro006,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(=N)[nH]c2=N,0 +SAMPL8-14_micro007,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc([nH]c2=N)[NH-],-2 +SAMPL8-14_micro008,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc(nc2N)N,-1 +SAMPL8-14_micro09,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(=N)[n-]c2=N,-1 +SAMPL8-14_micro010,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[n-]c(nc2=N)N,-1 +SAMPL8-14_micro011,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc(=[NH2+])[n-]c2[NH-],-2 +SAMPL8-14_micro012,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc([n-]c2=[NH2+])[NH-],-1 +SAMPL8-14_micro013,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(=N)nc2N,0 +SAMPL8-14_micro014,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc(=N)[n-]c2[NH-],-3 +SAMPL8-14_micro015,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[n-]c([nH+]c2=N)[NH-],-2 +SAMPL8-14_micro016,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc(=N)[nH]c2N,0 +SAMPL8-14_micro017,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(nc2=N)N,0 +SAMPL8-14_micro018,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc([n-]c2=N)[NH-],-2 +SAMPL8-14_micro019,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc(=[NH2+])[n-]c2[NH-],-1 +SAMPL8-14_micro020,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[nH]c(=N)[n-]c2=N,-2 +SAMPL8-14_micro021,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc([nH]c2=N)[NH-],-1 +SAMPL8-14_micro022,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[nH]c(nc2=N)N,-1 +SAMPL8-14_micro023,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc([nH]c2=N)N,0 +SAMPL8-14_micro024,Cc1cc(cc(c1O)C(C)(C)C)Cc2cnc(nc2N)N,0 +SAMPL8-14_micro025,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[n-]c([nH+]c2=N)[NH-],-1 +SAMPL8-14_micro026,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[nH+]c(=N)[n-]c2[NH-],-2 +SAMPL8-14_micro027,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[nH]c(=N)[nH]c2=N,-1 +SAMPL8-14_micro028,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2c[nH]c(=N)nc2N,-1 +SAMPL8-14_micro029,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc(=N)[nH]c2N,-1 +SAMPL8-14_micro030,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(nc2=N)N,0 +SAMPL8-14_micro031,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc([n-]c2=[NH2+])[NH-],-2 +SAMPL8-14_micro032,Cc1cc(cc(c1[O-])C(C)(C)C)Cc2cnc([nH]c2=N)N,-1 +SAMPL8-14_micro033,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(=N)nc2N,0 +SAMPL8-14_micro034,Cc1cc(cc(c1O)C(C)(C)C)Cc2c[nH]c(=N)[nH]c2=N,0 +SAMPL8-14_dortmund002,Cc1cc(Cc2c[nH+]c(N)nc2N)cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund004,Cc1cc(Cc2cnc(=[NH2+])[nH]c2N)cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund006,Cc1cc(Cc2c[nH]c(=N)[nH]c2=[NH2+])cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund007,Cc1cc(Cc2c[nH]c(=N)[nH]c2=[NH2+])cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund009,Cc1cc(Cc2cnc(N)[nH]c2=[NH2+])cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund011,Cc1cc(Cc2c[nH]c(=[NH2+])nc2N)cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund012,Cc1cc(Cc2c[nH]c(N)nc2=[NH2+])cc(C(C)(C)C)c1O,1 +SAMPL8-14_dortmund001,Cc1cc(Cc2c[nH+]c(N)[nH]c2=[NH2+])cc(C(C)(C)C)c1O,2 +SAMPL8-14_dortmund003,Cc1cc(Cc2c[nH+]c(=[NH2+])[nH]c2N)cc(C(C)(C)C)c1O,2 +SAMPL8-14_dortmund005,Cc1cc(Cc2c[nH]c(=[NH2+])[nH]c2=[NH2+])cc(C(C)(C)C)c1O,2 +SAMPL8-14_dortmund008,Cc1cc(Cc2c[nH+]c(N)[nH]c2=[NH2+])cc(C(C)(C)C)c1O,2 +SAMPL8-14_dortmund010,Cc1cc(Cc2c[nH]c(=[NH2+])nc2[NH3+])cc(C(C)(C)C)c1O,2 +SAMPL8-5_micro000,c1ccc(c(c1)CC(=O)O)Nc2c(cccc2Cl)Cl,0 +SAMPL8-5_micro001,c1ccc(c(c1)CC(=O)[O-])[NH2+]c2c(cccc2Cl)Cl,0 +SAMPL8-5_micro002,c1ccc(c(c1)C=C(O)[O-])Nc2c(cccc2Cl)Cl,-1 +SAMPL8-5_micro003,c1ccc(c(c1)CC(=O)O)[NH2+]c2c(cccc2Cl)Cl,1 +SAMPL8-5_micro004,c1ccc(c(c1)C=C(O)[O-])[NH2+]c2c(cccc2Cl)Cl,0 +SAMPL8-5_micro005,c1ccc(c(c1)C=C(O)O)Nc2c(cccc2Cl)Cl,0 +SAMPL8-5_micro006,c1ccc(c(c1)C=C(O)O)[NH2+]c2c(cccc2Cl)Cl,1 +SAMPL8-5_micro007,c1ccc(c(c1)CC(=O)[O-])Nc2c(cccc2Cl)Cl,-1 +SAMPL8-21_micro000,COc1cc(cc(c1O)OC)Cc2c(=N)[nH]c(=N)[nH]c2OC,0 +SAMPL8-21_micro001,COc1cc(cc(c1[O-])OC)Cc2c(=N)[nH+]c([n-]c2OC)[NH-],-2 +SAMPL8-21_micro002,COc1cc(cc(c1[O-])OC)Cc2c(nc([nH+]c2OC)[NH-])[NH-],-2 +SAMPL8-21_micro003,COc1cc(cc(c1O)OC)Cc2c(nc(=[NH2+])[n-]c2OC)[NH-],-1 +SAMPL8-21_micro004,COc1cc(cc(c1[O-])OC)Cc2c(=N)nc([nH]c2OC)[NH-],-2 +SAMPL8-21_micro005,COc1cc(cc(c1[O-])OC)Cc2c(=N)[n-]c(=[NH2+])[n-]c2OC,-2 +SAMPL8-21_micro006,COc1cc(cc(c1O)OC)Cc2c(=N)[nH]c(=N)[n-]c2OC,-1 +SAMPL8-21_micro007,COc1cc(cc(c1O)OC)Cc2c(=N)[n-]c(=N)[nH]c2OC,-1 +SAMPL8-21_micro008,COc1cc(cc(c1O)OC)Cc2c(=N)nc([nH]c2OC)N,0 +SAMPL8-21_micro009,COc1cc(cc(c1O)OC)Cc2c(=[NH2+])nc([n-]c2OC)[NH-],-1 +SAMPL8-21_micro010,COc1cc(cc(c1[O-])OC)Cc2c(=N)[n-]c(nc2OC)[NH-],-3 +SAMPL8-21_micro011,COc1cc(cc(c1O)OC)Cc2c([nH+]c(=N)[n-]c2OC)[NH-],-1 +SAMPL8-21_micro012,COc1cc(cc(c1O)OC)Cc2c(=N)nc([n-]c2OC)[NH-],-2 +SAMPL8-21_micro013,COc1cc(cc(c1[O-])OC)Cc2c(=N)[nH]c(nc2OC)[NH-],-2 +SAMPL8-21_micro014,COc1cc(cc(c1O)OC)Cc2c([n-]c(=N)nc2OC)N,-1 +SAMPL8-21_micro015,COc1cc(cc(c1[O-])OC)Cc2c(=[NH2+])nc([n-]c2OC)[NH-],-2 +SAMPL8-21_micro016,COc1cc(cc(c1O)OC)Cc2c(nc(nc2OC)N)[NH-],-1 +SAMPL8-21_micro017,COc1cc(cc(c1[O-])OC)Cc2c(nc(=N)[n-]c2OC)N,-2 +SAMPL8-21_micro018,COc1cc(cc(c1[O-])OC)Cc2c(=N)[nH]c(nc2OC)N,-1 +SAMPL8-21_micro019,COc1cc(cc(c1O)OC)Cc2c([n-]c(=N)[nH+]c2OC)[NH-],-1 +SAMPL8-21_micro020,COc1cc(cc(c1[O-])OC)Cc2c(nc(=N)[nH]c2OC)N,-1 +SAMPL8-21_micro021,COc1cc(cc(c1[O-])OC)Cc2c(=N)[n-]c(nc2OC)N,-2 +SAMPL8-21_micro022,COc1cc(cc(c1[O-])OC)Cc2c(nc(nc2OC)N)N,-1 +SAMPL8-21_micro023,COc1cc(cc(c1O)OC)Cc2c(=N)[nH]c(nc2OC)N,0 +SAMPL8-21_micro024,COc1cc(cc(c1[O-])OC)Cc2c([nH]c(=N)nc2OC)N,-1 +SAMPL8-21_micro025,COc1cc(cc(c1O)OC)Cc2c([nH]c(=N)nc2OC)N,0 +SAMPL8-21_micro026,COc1cc(cc(c1[O-])OC)Cc2c(=N)nc([nH]c2OC)N,-1 +SAMPL8-21_micro027,COc1cc(cc(c1[O-])OC)Cc2c(=N)[nH]c(=N)[nH]c2OC,-1 +SAMPL8-21_micro028,COc1cc(cc(c1O)OC)Cc2c(nc(nc2OC)N)N,0 +SAMPL8-21_micro029,COc1cc(cc(c1O)OC)Cc2c(nc(=N)[nH]c2OC)N,0 +SAMPL8-21_dortmund002,COc1cc(Cc2c(OC)nc(N)[nH+]c2N)cc(OC)c1O,1 +SAMPL8-21_dortmund004,COc1cc(Cc2c(OC)[nH]c(=N)[nH]c2=[NH2+])cc(OC)c1O,1 +SAMPL8-21_dortmund006,COc1cc(Cc2c(OC)nc(=[NH2+])[nH]c2N)cc(OC)c1O,1 +SAMPL8-21_dortmund008,COc1cc(Cc2c(N)nc(=[NH2+])[nH]c2OC)cc(OC)c1O,1 +SAMPL8-21_dortmund009,COc1cc(Cc2c(OC)[nH]c(N)nc2=[NH2+])cc(OC)c1O,1 +SAMPL8-21_dortmund011,COc1cc(Cc2c(OC)nc(N)[nH]c2=[NH2+])cc(OC)c1O,1 +SAMPL8-21_dortmund001,COc1cc(Cc2c(N)[nH+]c(N)[nH+]c2OC)cc(OC)c1O,2 +SAMPL8-21_dortmund003,COc1cc(Cc2c(OC)[nH]c(=[NH2+])[nH]c2=[NH2+])cc(OC)c1O,2 +SAMPL8-21_dortmund007,COc1cc(Cc2c([NH3+])nc(=[NH2+])[nH]c2OC)cc(OC)c1O,2 +SAMPL8-21_dortmund010,COc1cc(Cc2c(OC)[nH+]c(N)[nH]c2=[NH2+])cc(OC)c1O,2 +SAMPL8-2_micro000,CS(=O)(=O)c1ccc(cc1)CCC(=O)O,0 +SAMPL8-2_micro001,CS(=O)(=O)c1ccc(cc1)CCC(=O)[O-],-1 +SAMPL8-2_micro002,CS(=O)(=O)c1ccc(cc1)CC=C(O)O,0 +SAMPL8-2_micro003,CS(=O)(=O)c1ccc(cc1)CC=C(O)[O-],-1 +SAMPL8-13_micro000,C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3cnc4c3cc(cc4)S(=O)(=O)C,0 +SAMPL8-13_micro001,C[C@H](c1ccccc1Cl)Oc2cc(sc2C(=O)N)n3c[nH+]c4c3cc(cc4)S(=O)(=O)C,1 +SAMPL8-13_micro002,C[C@@H](Oc1cc(sc1C([NH-])=O)-n1cnc2ccc(cc12)S(C)(=O)=O)c1ccccc1Cl,-1 diff --git a/physical_properties/pKa/README.md b/physical_properties/pKa/README.md index f4dc671..26093fe 100644 --- a/physical_properties/pKa/README.md +++ b/physical_properties/pKa/README.md @@ -9,4 +9,4 @@ - [`relative_microstate_free_energy_predictions`](relative_microstate_free_energy_predictions)-A folder that contains the microstate predictions submitted by the participants. - [`SAMPL8-pKa-user-map.csv`](SAMPL8-pKa-user-map.csv)-A .csv file that contains a list of participants Experimental data collection is described in this [paper](https://link.springer.com/article/10.1007/s10822-021-00427-0) in JCAMD or the pre-print which is available [here](https://chemrxiv.org/engage/chemrxiv/article-details/61547c46b19c7e6aade3c2b1) -- [`experimental_pKas.csv`](experimental_pKas.csv)- A .csv file that contains all of the experimental pKa values provided by GSK. +- [`experimental_pKas.csv`](experimental_pKas.csv)- A .csv file that contains all of the experimental pKa values provided by GSK. This file has been modified to remove the second pKa value (11.44 associated with formal charge of -1) since this formal charge state was not account for in the provided list of microstates. diff --git a/physical_properties/pKa/experimental_pKas.csv b/physical_properties/pKa/experimental_pKas.csv index 1861e00..217c22b 100644 --- a/physical_properties/pKa/experimental_pKas.csv +++ b/physical_properties/pKa/experimental_pKas.csv @@ -17,9 +17,8 @@ SAMPL8-16, 5.10, 0.10 SAMPL8-17, 6.58, 0.05 SAMPL8-18, 2.72, 0.09 SAMPL8-19, 4.93, 0.24 -SAMPL8-19,6.99,0.22 +SAMPL8-19, 6.99, 0.22 SAMPL8-20, 2.44, 0.10 -SAMPL8-20, 11.44, 0.16 SAMPL8-21, 5.38, 0.24 SAMPL8-22, 3.36, 0.09 SAMPL8-23, 2.65, 0.05 diff --git a/physical_properties/pKa/macrostate_analysis/README.md b/physical_properties/pKa/macrostate_analysis/README.md index e4ac15e..499ea48 100644 --- a/physical_properties/pKa/macrostate_analysis/README.md +++ b/physical_properties/pKa/macrostate_analysis/README.md @@ -42,5 +42,5 @@ The [selected transitions](selected_transitions.csv) were compiled based on the - [`pKa_macrostate_analysis_selected_transitions.py`](pKa_macrostate_analysis_popular_transitions.py)- Script used to generate performance statistics for macro-pKa analysis using selected transition states. - [`functions_pKa_macrostate_analysis.py`](functions_pKa_macrostate_analysis.py)- Script that contains functions used in the estimation of performance statistics for macrostate analysis. - [`popular_transitions_analysis/`](popular_transitions_analysis/)- This directory contains plots associated with analysis of all and ranked methods using popular transition states. -- [`selected_transitions_analysis/`](selected_transitions_analysis/)- This directory contains plots associated with analysis of all and ranked methods using selected transition states. +- [`selected_transitions_analysis/`](selected_transitions_analysis/)- This directory contains plots associated with analysis of all and ranked methods using selected transition states. Note that this file has been modified to a pKa value of SAMPL8-20 (Specifically 11.44 associated with a formal charge of -1) since this formal charge state was not account for in the provided list of microstates. diff --git a/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py b/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py index 0a9c306..fab6296 100644 --- a/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py +++ b/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py @@ -335,7 +335,7 @@ def getpKaErrorstats(data,output_directory): error = mol_dt.loc[:,'Predicted pKa'].astype(float)-mol_dt.loc[:,'Experimental pKa'].astype(float) me = error.mean() mae = np.array(mol_dt.loc[:,"Absolute Error"]).mean() - rmse = np.sqrt(error**2).mean() + rmse = np.sqrt(np.mean(error**2)) df_temp = pd.DataFrame({"Molecule ID": mol_names,"Mean Error":[me],"Mean Absolute Error":[mae],"Root Mean Squared Error":[rmse]}) perform_stats_mols = pd.concat([perform_stats_mols,df_temp],ignore_index=True) diff --git a/physical_properties/pKa/macrostate_analysis/pKa_macrostate_analysis_selected_transitions.py b/physical_properties/pKa/macrostate_analysis/pKa_macrostate_analysis_selected_transitions.py index fcdeaa6..17b1ddd 100644 --- a/physical_properties/pKa/macrostate_analysis/pKa_macrostate_analysis_selected_transitions.py +++ b/physical_properties/pKa/macrostate_analysis/pKa_macrostate_analysis_selected_transitions.py @@ -25,10 +25,10 @@ # ============================================================================= # CONSTANTS # ============================================================================= -pKa_SUBMISSIONS_DIR_PATH = '../submissions' -EXPERIMENTAL_DATA_FILE_PATH = '../experimental_pKas.csv' +pKa_SUBMISSIONS_DIR_PATH = '/Users/aakankschitnandkeolyar/Desktop/SAMPL8/physical_properties/pKa/submissions' +EXPERIMENTAL_DATA_FILE_PATH = '/Users/aakankschitnandkeolyar/Desktop/SAMPL8/physical_properties/pKa/experimental_pKas.csv' USER_MAP_FILE_PATH = '../SAMPL8-pKa-user-map.csv' -SELECTED_TRANSITIONS_DATA_FILE = './selected_transitions.csv' +SELECTED_TRANSITIONS_DATA_FILE = '/Users/aakankschitnandkeolyar/Desktop/SAMPL8/physical_properties/pKa/macrostate_analysis/selected_transitions.csv' output_PATH_DIR = "selected_transitions_analysis/analysis_outputs_all/" if not os.path.exists(output_PATH_DIR): os.makedirs(output_PATH_DIR) diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv index 9d5e6bf..4a57fef 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv @@ -1,13 +1,13 @@ ,Submission,R-squared,Slope,Kendall Tau -0,pKa-3DS-1,0.5245860054478703,0.9207053521258916,0.40536070267724306 -1,pKa-RobertRaddi_AdaBoost,-0.08533162521237111,-0.12980000635577701,0.08754407248840759 -2,pKa-3DS-2,0.5059034081864056,1.0550304661576377,0.375841042307218 -3,pKa-3DS-3,0.5089782608344262,0.8591364921378156,0.3785599950622187 -4,pKa_SabatinoRodriguezPaluch_uESE,0.13251748438257538,0.3389750424841242,0.2094702182271488 -5,pKa-RobertRaddi_DeepGP,-0.09848107595233223,-0.14454850544782252,0.02352971085197877 -6,pKa-ZhiyiWu-1,0.1437306658667328,0.3364382103959766,0.210350877437666 -7,pKa-RobertRaddi_RF,-0.12254975074382217,-0.18347474509688025,-0.0033500884518780413 -8,PKA_ECRISM,0.3190251409344672,0.769303435736348,0.36120401337792646 -9,pKa-RobertRaddi_XGBoost,-0.05778409936421786,-0.09050537653053457,0.08695652173913043 -10,pKa_Chemaxon,0.26281123110470545,0.5193753572304938,0.32545364836392554 -11,pKa_SabatinoRodriguezPaluch_uESE_extra,0.28483349687259574,0.8803416494971519,0.30588624107572404 +0,pKa-3DS-1,0.5318524369412801,1.1208114543371857,0.3970862689350704 +1,pKa-RobertRaddi_AdaBoost,0.1550316764644531,0.26799469711032714,0.17582889428956655 +2,pKa-3DS-2,0.5105299890758485,1.2789669751264348,0.36496593430090596 +3,pKa-3DS-3,0.5135221256370863,1.0410442705333236,0.36794232259121196 +4,pKa_SabatinoRodriguezPaluch_uESE,0.41916740764351923,1.229059883138254,0.3161957034485938 +5,pKa-RobertRaddi_DeepGP,0.18049236671012672,0.29412414277212284,0.11334722573970524 +6,pKa-ZhiyiWu-1,0.41795503668692585,1.1287204241834146,0.315789993758673 +7,pKa-RobertRaddi_RF,0.07930785458324568,0.13677444155211263,0.07650285915262824 +8,PKA_ECRISM,0.5872854620820575,1.665426102465623,0.46545454545454534 +9,pKa-RobertRaddi_XGBoost,0.16707907680523892,0.30083035229834276,0.1745454545454545 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fit,LFER,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -25,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 -26,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 -27,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -28,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -29,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,11.44,6.7400000000000695 -30,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 -31,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,11.44,11.240000000000054 -32,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 -33,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -34,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 -35,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 -36,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -37,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 -38,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 -39,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 -40,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -41,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -42,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 -43,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -44,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 -45,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -46,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 -47,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -48,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 -49,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -50,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 -51,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -52,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 -53,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -54,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 -55,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -56,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -57,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 -58,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.299999999999928,7.71,2.410000000000072 -59,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,-1,13.799999999999898,6.98,6.819999999999897 -60,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-2,3.9999999999999325,7.27,3.270000000000067 -61,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-1,8.099999999999918,7.27,0.8299999999999184 -62,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.299999999999924,2.54,3.7599999999999243 -63,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.199999999999921,5.1,2.0999999999999215 -64,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,-1,5.199999999999928,6.58,1.3800000000000718 -65,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,-1,3.899999999999933,2.72,1.1799999999999327 -66,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,4.93,0.2699999999999285 -67,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,6.99,1.790000000000072 -68,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,4.93,2.8699999999999193 -69,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,6.99,0.8099999999999188 -70,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.600000000000044,4.93,7.530000000000044 -71,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.600000000000044,6.99,9.590000000000044 -72,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,2.54,2.459999999999929 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-235,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -236,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 -237,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -238,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 -239,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -240,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 -241,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -242,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -243,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 -244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -258,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -259,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -260,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -261,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,11.44,4.640000000000077 -262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -267,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -268,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -269,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -270,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -271,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -272,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -273,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -274,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -275,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -276,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -277,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -278,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -279,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -280,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -281,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -282,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -283,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -284,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -285,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -286,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -287,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -288,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -289,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -290,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -291,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -292,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -293,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -294,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -295,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -296,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -297,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -298,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,11.44,10.040000000000058 -299,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -300,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -301,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -302,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -303,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 -304,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -305,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -306,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 -307,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -308,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 -309,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -310,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -311,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 -312,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -313,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 -314,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -315,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 -316,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -317,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 -318,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -319,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -320,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 -321,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-10,0,6.399999999999924,7.71,1.310000000000076 -322,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-12,-1,13.1999999999999,6.98,6.219999999999899 -323,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-2,3.9999999999999325,7.27,3.270000000000067 -324,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-1,4.099999999999932,7.27,3.1700000000000674 -325,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-15,0,5.499999999999927,2.54,2.959999999999927 -326,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-16,0,6.199999999999925,5.1,1.099999999999925 -327,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-17,-1,4.499999999999931,6.58,2.0800000000000693 -328,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-18,-1,4.499999999999931,2.72,1.7799999999999305 -329,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.299999999999928,4.93,0.36999999999992816 -330,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.299999999999928,6.99,1.6900000000000723 -331,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.899999999999926,4.93,0.969999999999926 -332,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.899999999999926,6.99,1.0900000000000745 -333,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.3000000000000487,4.93,6.230000000000048 -334,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.3000000000000487,6.99,8.290000000000049 -335,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -336,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -337,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-20,0,7.699999999999919,2.44,5.25999999999992 -338,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-20,0,7.699999999999919,11.44,3.74000000000008 -339,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-2,9.999999999999911,5.38,4.619999999999911 -340,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-1,2.399999999999938,5.38,2.9800000000000617 -341,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-22,-1,7.799999999999919,3.36,4.43999999999992 -342,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,-1,5.499999999999927,2.65,2.8499999999999273 -343,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,-1,5.499999999999927,9.02,3.5200000000000724 -344,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,0,1.6999999999999407,2.65,0.9500000000000592 -345,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,0,1.6999999999999407,9.02,7.320000000000059 -346,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-2,-1,4.899999999999929,4.41,0.48999999999992916 -347,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-3,-1,4.69999999999993,4.0,0.69999999999993 -348,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-4,-1,3.299999999999935,5.77,2.4700000000000646 -349,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 -350,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-5,0,9.499999999999913,3.92,5.579999999999913 -351,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-6,-1,-0.10000000000005294,4.17,4.270000000000053 -352,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-6,0,13.899999999999897,4.17,9.729999999999897 -353,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-7,-1,7.59999999999992,6.63,0.9699999999999198 -354,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-8,0,3.9999999999999325,2.78,1.2199999999999327 -355,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-9,-1,7.999999999999918,6.08,1.9199999999999182 -356,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -357,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -358,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,0,4.899999999999929,6.98,2.080000000000071 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fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 +138,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,0,1.89999999999994,4.17,2.27000000000006 +139,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,-1,12.099999999999904,6.63,5.469999999999904 +140,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 +141,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +142,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,-1,12.399999999999903,6.08,6.319999999999903 +143,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 +144,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 +145,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 +146,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 +147,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,1,3.3999999999999346,6.98,3.580000000000066 +148,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-2,14.099999999999897,7.27,6.829999999999897 +149,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 +150,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 +151,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,1,4.199999999999932,7.27,3.070000000000068 +152,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 +153,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,-2,12.699999999999902,5.1,7.599999999999902 +154,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,-1,11.299999999999907,5.1,6.199999999999907 +155,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 +156,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,-1,11.999999999999904,6.58,5.419999999999904 +157,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,0,7.899999999999919,6.58,1.3199999999999186 +158,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,-1,11.799999999999905,2.72,9.079999999999904 +159,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,0,5.899999999999926,2.72,3.1799999999999256 +160,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,4.93,2.369999999999921 +161,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 +162,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 +163,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,6.99,0.2900000000000773 +164,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,4.93,0.8300000000000676 +165,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,6.99,2.890000000000068 +166,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,2.54,1.7599999999999314 +167,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 +168,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 +169,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,5.01,4.810000000000054 +170,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,-1,10.699999999999909,2.44,8.25999999999991 +171,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 +172,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,1,0.9999999999999432,2.44,1.4400000000000568 +173,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-2,13.499999999999899,5.38,8.119999999999898 +174,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 +175,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 +176,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,1,3.599999999999934,5.38,1.780000000000066 +177,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 +178,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 +179,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,1,-0.10000000000005294,3.36,3.460000000000053 +180,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,2.65,6.849999999999913 +181,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 +182,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 +183,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,9.02,3.920000000000071 +184,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +185,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-2,7.999999999999918,4.0,3.9999999999999183 +186,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 +187,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,0,-0.3000000000000522,4.0,4.300000000000052 +188,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 +189,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,0,3.1999999999999353,5.77,2.5700000000000642 +190,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 +191,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,0,-0.8000000000000504,3.92,4.72000000000005 +192,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 +193,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,0,4.099999999999932,4.17,0.07000000000006779 +194,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 +195,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 +196,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 +197,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,-1,12.699999999999902,6.08,6.6199999999999015 +198,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 +199,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 +200,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,-1,14,6.98,7.02 +201,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-3,-9.20000000000002,7.27,16.47000000000002 +202,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 +203,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 +204,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 +205,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 +206,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 +207,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 +208,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 +209,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,4.93,7.069999999999904 +210,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 +211,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 +212,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,6.99,3.8900000000000645 +213,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,2.54,5.05999999999992 +214,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 +215,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 +216,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 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+226,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 +227,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 +228,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 +229,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 +230,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 +231,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 +232,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 +233,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +234,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +235,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +236,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +237,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +238,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +239,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +240,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +241,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +242,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +243,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 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Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +267,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +268,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +269,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +270,pKa-ZhiyiWu-1,QM with linear 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fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -1,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -25,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 -26,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,5.01,0.010000000000070841 -27,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-2,-1,7.199999999999921,4.41,2.789999999999921 -28,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-3,-1,4.999999999999929,4.0,0.999999999999929 -29,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -30,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 -31,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-6,-1,-0.10000000000005294,4.17,4.270000000000053 -32,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-7,-1,8.099999999999918,6.63,1.469999999999918 -33,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-8,0,5.6999999999999265,2.78,2.9199999999999267 -34,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-9,-1,7.999999999999918,6.08,1.9199999999999182 -35,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.299999999999928,7.71,2.410000000000072 -36,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,-1,13.799999999999898,6.98,6.819999999999897 -37,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-1,8.099999999999918,7.27,0.8299999999999184 -38,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.299999999999924,2.54,3.7599999999999243 -39,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.199999999999921,5.1,2.0999999999999215 -40,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,-1,5.199999999999928,6.58,1.3800000000000718 -41,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,-1,3.899999999999933,2.72,1.1799999999999327 -42,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,4.93,2.8699999999999193 -43,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,6.99,1.790000000000072 -44,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.59999999999992,2.44,5.15999999999992 -45,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,-1,0,11.44,11.44 -46,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-21,-1,2.8999999999999364,5.38,2.4800000000000635 -47,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-22,-1,7.0999999999999215,3.36,3.7399999999999216 -48,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,2.65,0.949999999999934 -49,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,9.02,1.0200000000000813 -50,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-1,0,-3.0000000000000426,2.54,5.540000000000043 -51,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-1,-1,2.0999999999999392,5.01,2.9100000000000605 -52,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-2,-1,1.599999999999941,4.41,2.810000000000059 -53,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-3,-1,1.6999999999999407,4.0,2.3000000000000593 -54,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 -55,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 -56,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 -57,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-7,-1,12.099999999999904,6.63,5.469999999999904 -58,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -59,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-9,-1,12.399999999999903,6.08,6.319999999999903 -60,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -61,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-12,-1,15.299999999999892,6.98,8.319999999999892 -62,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-14,-1,9.399999999999913,7.27,2.1299999999999137 -63,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -64,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 -65,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-17,-1,11.599999999999905,6.58,5.019999999999905 -66,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-18,-1,11.299999999999907,2.72,8.579999999999906 -67,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 -68,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 -69,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-20,0,3.299999999999935,2.44,0.859999999999935 -70,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-20,-1,9.899999999999912,11.44,1.540000000000088 -71,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-21,-1,8.099999999999918,5.38,2.719999999999918 -72,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-22,-1,12.799999999999901,3.36,9.439999999999902 -73,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-23,0,3.0999999999999357,2.65,0.4499999999999358 -74,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-23,-1,8.399999999999917,9.02,0.6200000000000827 -75,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 -76,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 -77,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -78,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 -79,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 -80,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 -81,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 -82,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 -83,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 -84,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-9,-1,12.699999999999902,6.08,6.6199999999999015 -85,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 -86,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 -87,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 -88,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 -89,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 -90,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-17,-1,11.999999999999904,6.58,5.419999999999904 -91,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-18,-1,11.799999999999905,2.72,9.079999999999904 -92,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 -93,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 -94,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 -95,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,-1,10.699999999999909,11.44,0.7400000000000908 -96,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 -97,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 -98,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 -99,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 -100,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,0,14,2.54,11.46 -101,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -102,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -103,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -104,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -105,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -106,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -107,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,-1,14,6.63,7.37 -108,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -109,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,-1,14,6.08,7.92 -110,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -111,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,-1,14,6.98,7.02 -112,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 -113,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -114,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -115,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 -116,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 -117,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -118,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -119,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -120,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,-1,0,11.44,11.44 -121,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -122,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -123,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -124,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -125,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 -126,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -127,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -128,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -129,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -130,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -131,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -132,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -133,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -134,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -135,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -136,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -137,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -138,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -139,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -140,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -141,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -142,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -143,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -144,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -145,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,-1,0,11.44,11.44 -146,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -147,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -148,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -149,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -150,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14,2.54,11.46 -151,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -152,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -153,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -154,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -155,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -156,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -157,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -158,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -159,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -160,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -161,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -162,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -163,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -164,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -165,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -166,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -167,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -168,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -169,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -170,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,-1,0,11.44,11.44 -171,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -172,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -173,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -174,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -175,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 -176,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -177,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-2,-1,4.899999999999929,4.41,0.48999999999992916 -178,pKa-RobertRaddi_RF,Random 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fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 +21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 +22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 +23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 +24,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 +25,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,5.01,0.010000000000070841 +26,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-2,-1,7.199999999999921,4.41,2.789999999999921 +27,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-3,-1,4.999999999999929,4.0,0.999999999999929 +28,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 +29,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 +30,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-6,-1,-0.10000000000005294,4.17,4.270000000000053 +31,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-7,-1,8.099999999999918,6.63,1.469999999999918 +32,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-8,0,5.6999999999999265,2.78,2.9199999999999267 +33,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-9,-1,7.999999999999918,6.08,1.9199999999999182 +34,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.299999999999928,7.71,2.410000000000072 +35,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,-1,13.799999999999898,6.98,6.819999999999897 +36,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-1,8.099999999999918,7.27,0.8299999999999184 +37,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.299999999999924,2.54,3.7599999999999243 +38,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.199999999999921,5.1,2.0999999999999215 +39,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,-1,5.199999999999928,6.58,1.3800000000000718 +40,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,-1,3.899999999999933,2.72,1.1799999999999327 +41,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,4.93,2.8699999999999193 +42,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,6.99,1.790000000000072 +43,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.59999999999992,2.44,5.15999999999992 +44,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-21,-1,2.8999999999999364,5.38,2.4800000000000635 +45,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-22,-1,7.0999999999999215,3.36,3.7399999999999216 +46,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,2.65,0.949999999999934 +47,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,9.02,1.0200000000000813 +48,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,0,-3.0000000000000426,2.54,5.540000000000043 +49,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,-1,2.0999999999999392,5.01,2.9100000000000605 +50,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-2,-1,1.599999999999941,4.41,2.810000000000059 +51,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-3,-1,1.6999999999999407,4.0,2.3000000000000593 +52,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 +53,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 +54,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 +55,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,-1,12.099999999999904,6.63,5.469999999999904 +56,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +57,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,-1,12.399999999999903,6.08,6.319999999999903 +58,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +59,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-12,-1,15.299999999999892,6.98,8.319999999999892 +60,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,-1,9.399999999999913,7.27,2.1299999999999137 +61,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +62,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 +63,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-17,-1,11.599999999999905,6.58,5.019999999999905 +64,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-18,-1,11.299999999999907,2.72,8.579999999999906 +65,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 +66,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 +67,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-20,0,3.299999999999935,2.44,0.859999999999935 +68,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-21,-1,8.099999999999918,5.38,2.719999999999918 +69,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-22,-1,12.799999999999901,3.36,9.439999999999902 +70,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,0,3.0999999999999357,2.65,0.4499999999999358 +71,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,-1,8.399999999999917,9.02,0.6200000000000827 +72,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 +73,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 +74,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +75,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 +76,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 +77,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 +78,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 +79,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 +80,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 +81,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,-1,12.699999999999902,6.08,6.6199999999999015 +82,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 +83,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 +84,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 +85,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 +86,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 +87,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,-1,11.999999999999904,6.58,5.419999999999904 +88,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,-1,11.799999999999905,2.72,9.079999999999904 +89,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 +90,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 +91,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 +92,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 +93,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 +94,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 +95,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 +96,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,0,14,2.54,11.46 +97,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 +98,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 +99,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 +100,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 +101,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 +102,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 +103,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,-1,14,6.63,7.37 +104,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 +105,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,-1,14,6.08,7.92 +106,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 +107,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,-1,14,6.98,7.02 +108,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 +109,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 +110,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 +111,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 +112,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 +113,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 +114,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 +115,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 +116,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 +117,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 +118,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 +119,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 +120,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 +121,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +122,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +123,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +124,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +125,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +126,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +127,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +128,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +129,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +130,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +131,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +132,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +133,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +134,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +135,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +136,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +137,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +138,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +139,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +140,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +141,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +142,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +143,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +144,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14,2.54,11.46 +145,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +146,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +147,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +148,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +149,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +150,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +151,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 +152,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +153,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 +154,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +155,pKa-ZhiyiWu-1,QM with linear 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fit,LFER,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -25,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 -26,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 -27,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -28,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -29,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,11.44,6.7400000000000695 -30,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 -31,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,11.44,11.240000000000054 -32,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 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fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -44,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 -45,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -46,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 -47,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -48,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 -49,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -50,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 -51,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -52,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 -53,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -54,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 -55,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -56,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -57,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 -58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,11.44,4.640000000000077 -76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -89,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -90,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -91,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -92,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,11.44,10.040000000000058 -113,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -114,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -115,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -116,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -117,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 -118,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -119,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -120,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 -121,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -122,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 -123,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -124,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -125,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 -126,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -127,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 -128,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -129,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 -130,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -131,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 -132,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -133,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -134,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 -135,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -136,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -137,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,0,4.899999999999929,6.98,2.080000000000071 -138,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,1,-5.0000000000000355,6.98,11.980000000000036 -139,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-3,20.799999999999873,7.27,13.529999999999873 -140,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-2,16.29999999999989,7.27,9.029999999999891 -141,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -142,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,0,5.3999999999999275,7.27,1.870000000000072 -143,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,1,-3.80000000000004,7.27,11.07000000000004 -144,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 -145,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 -146,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 -147,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,0,4.69999999999993,6.58,1.88000000000007 -148,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 -149,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,0,1.6999999999999407,2.72,1.0200000000000595 -150,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,4.93,2.069999999999922 -151,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 -152,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 -153,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,6.99,2.890000000000068 -154,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,4.93,7.130000000000045 -155,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,6.99,9.190000000000046 -156,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -157,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -158,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -159,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,5.01,7.510000000000044 -160,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 -161,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,11.44,9.940000000000058 -162,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-3,20.399999999999874,5.38,15.019999999999875 -163,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-2,17.199999999999886,5.38,11.819999999999887 -164,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 -165,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,0,3.799999999999933,5.38,1.5800000000000667 -166,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,1,-5.500000000000034,5.38,10.880000000000035 -167,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 -168,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 -169,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,1,-7.700000000000026,3.36,11.060000000000025 -170,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,2.65,7.4499999999999105 -171,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 -172,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 -173,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,9.02,7.02000000000006 -174,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -175,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-2,10.39999999999991,4.0,6.39999999999991 -176,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -177,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,0,-11.700000000000012,4.0,15.700000000000012 -178,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -179,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,0,0.09999999999994635,5.77,5.670000000000053 -180,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -181,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,0,-2.7000000000000437,3.92,6.620000000000044 -182,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -183,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,0,2.7999999999999368,4.17,1.3700000000000632 -184,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 -185,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,0,4.099999999999932,6.63,2.5300000000000678 -186,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -187,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 -188,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,0,5.599999999999927,6.08,0.48000000000007326 -189,pKa_Chemaxon,Chemaxon,Other,SAMPL8-10,0,5.099999999999929,7.71,2.6100000000000714 -190,pKa_Chemaxon,Chemaxon,Other,SAMPL8-12,0,5.199999999999928,6.98,1.7800000000000722 -191,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,-1,7.999999999999918,7.27,0.7299999999999187 -192,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,0,5.499999999999927,7.27,1.7700000000000724 -193,pKa_Chemaxon,Chemaxon,Other,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -194,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,-1,8.299999999999917,5.1,3.1999999999999176 -195,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -196,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,-1,10.899999999999908,6.58,4.319999999999908 -197,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,0,5.499999999999927,6.58,1.080000000000073 -198,pKa_Chemaxon,Chemaxon,Other,SAMPL8-18,0,0.9999999999999432,2.72,1.720000000000057 -199,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,-1,6.899999999999922,4.93,1.9699999999999225 -200,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,-1,6.899999999999922,6.99,0.09000000000007802 -201,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,0,4.69999999999993,4.93,0.2300000000000697 -202,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,0,4.69999999999993,6.99,2.29000000000007 -203,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,2.54,0.2599999999999367 -204,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,5.01,2.210000000000063 -205,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,-1,9.899999999999912,2.44,7.459999999999912 -206,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,-1,9.899999999999912,11.44,1.540000000000088 -207,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,0,0.8999999999999435,2.44,1.5400000000000564 -208,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,0,0.8999999999999435,11.44,10.540000000000056 -209,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,-1,6.7999999999999226,5.38,1.4199999999999227 -210,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,0,4.899999999999929,5.38,0.4800000000000706 -211,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,1,0.7999999999999439,5.38,4.580000000000056 -212,pKa_Chemaxon,Chemaxon,Other,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 -213,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,-1,6.599999999999923,2.65,3.9499999999999234 -214,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,-1,6.599999999999923,9.02,2.4200000000000763 -215,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,0,2.499999999999938,2.65,0.15000000000006208 -216,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,0,2.499999999999938,9.02,6.520000000000062 -217,pKa_Chemaxon,Chemaxon,Other,SAMPL8-2,-1,2.499999999999938,4.41,1.9100000000000623 -218,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-3,-1.200000000000049,4.0,5.200000000000049 -219,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-2,7.0999999999999215,4.0,3.0999999999999215 -220,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-1,2.999999999999936,4.0,1.000000000000064 -221,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-2,10.699999999999909,5.77,4.929999999999909 -222,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-1,2.699999999999937,5.77,3.0700000000000625 -223,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,0,0.6999999999999442,5.77,5.070000000000055 -224,pKa_Chemaxon,Chemaxon,Other,SAMPL8-5,-1,2.8999999999999364,3.92,1.0200000000000635 -225,pKa_Chemaxon,Chemaxon,Other,SAMPL8-6,-1,2.499999999999938,4.17,1.670000000000062 -226,pKa_Chemaxon,Chemaxon,Other,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 -227,pKa_Chemaxon,Chemaxon,Other,SAMPL8-7,-1,10.29999999999991,6.63,3.6699999999999102 -228,pKa_Chemaxon,Chemaxon,Other,SAMPL8-7,0,5.3999999999999275,6.63,1.2300000000000724 -229,pKa_Chemaxon,Chemaxon,Other,SAMPL8-8,0,1.89999999999994,2.78,0.8800000000000598 -230,pKa_Chemaxon,Chemaxon,Other,SAMPL8-9,-1,10.39999999999991,6.08,4.31999999999991 -231,pKa_Chemaxon,Chemaxon,Other,SAMPL8-9,0,5.3999999999999275,6.08,0.6800000000000725 -232,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -233,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-12,0,6.199999999999925,6.98,0.7800000000000757 -234,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,-3,-9.20000000000002,7.27,16.47000000000002 -235,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 -236,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,0,9.299999999999914,7.27,2.029999999999914 -237,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -238,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -239,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 -240,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 -241,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 -242,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 -243,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,-1,11.999999999999904,4.93,7.069999999999904 -244,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -245,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -246,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,0,3.0999999999999357,6.99,3.8900000000000645 -247,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,-1,7.59999999999992,2.54,5.05999999999992 -248,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -249,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,0,-11.100000000000014,2.54,13.640000000000015 -250,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,0,-11.100000000000014,5.01,16.110000000000014 -251,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -252,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,0,1.1999999999999424,11.44,10.240000000000057 -253,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -254,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-21,0,4.999999999999929,5.38,0.38000000000007095 -255,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -256,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-22,0,9.499999999999913,3.36,6.1399999999999135 -257,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,-1,13.499999999999899,2.65,10.849999999999898 -258,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -259,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -260,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,0,2.0999999999999392,9.02,6.92000000000006 -261,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -262,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -263,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -264,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 -265,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -266,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 -267,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -268,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 -269,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -270,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -271,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 +0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 +2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 +3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 +4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 +5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 +6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 +7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 +8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 +10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 +11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 +12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 +13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 +14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 +15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 +16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 +17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 +18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 +19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 +20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 +21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 +22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 +23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 +24,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 +25,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 +26,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 +27,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 +28,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 +29,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 +30,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 +31,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 +32,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 +33,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 +34,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 +35,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 +36,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 +37,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 +38,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 +39,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 +40,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +41,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 +42,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 +43,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 +44,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 +45,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 +46,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 +47,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 +48,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 +49,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 +50,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 +51,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 +52,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +53,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 +54,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 +55,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +56,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +57,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +89,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +90,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +91,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +92,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 +96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 +97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 +98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 +99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 +100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 +103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 +104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 +105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 +106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 +109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 +110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 +111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 +112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 +113,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 +114,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 +115,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 +116,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +117,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 +118,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +119,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +120,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 +121,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +122,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 +123,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +124,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 +125,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 +126,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 +127,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +128,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 +129,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 +130,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 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z1_5a(P6}BZtksMZl3;pPI6RNbAzX<|-aHRRdtML9f(vPyoID8nVKwbDc zdAun>e=DEs=%w$?<@v(}=R%=Nzzzfz`T(ejQ4ENX9AWbo_+JNwH|BF31zaDViKBpn zTW_+F2oOO601ycz5Fk3=zC1E-KQ-eY$FO(dh5*M?iQYed>q0$#CL?ciZsX+s2 z@Ll=0L6IE*K%*^YLI-Gzl%bOeKL^jn(qU|g2;zO7zHFREJ6Um zpSu?D9l2f{K8nGB-$w2+_}bH;J>=C`I2ZiVz*o>u;K&!uT|fdzCW0tU&Fz+^sQ&|K C*gs$Z diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv index 85141de..29e0393 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv @@ -1,151 +1,145 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -1,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -25,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14.0,2.54,11.46 -26,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -27,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -28,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -29,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -30,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -31,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -32,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -33,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -34,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -35,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -36,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -37,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -38,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -39,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -40,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -41,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -42,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -43,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -44,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -45,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,-1,0.0,11.44,11.44 -46,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -47,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -48,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -49,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -50,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14.0,2.54,11.46 -51,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -52,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -53,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -54,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -55,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -56,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -57,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -58,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -59,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -60,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -61,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -62,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -63,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -64,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -65,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -66,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -67,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -68,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -69,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -70,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,-1,0.0,11.44,11.44 -71,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -72,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -73,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -74,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -75,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -76,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -77,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -78,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -79,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -80,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -81,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -82,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 -83,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -84,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 -85,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -86,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -87,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -88,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 -89,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 -90,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 -91,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 -92,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 -93,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 -94,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 -95,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,-1,0.0,11.44,11.44 -96,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 -97,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 -98,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 -99,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 -100,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,0,14.0,2.54,11.46 -101,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,5.01,2.210000000000063 -102,pKa_Chemaxon,Chemaxon,Other,SAMPL8-2,-1,2.499999999999938,4.41,1.9100000000000623 -103,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-1,2.999999999999936,4.0,1.000000000000064 -104,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-1,2.699999999999937,5.77,3.0700000000000625 -105,pKa_Chemaxon,Chemaxon,Other,SAMPL8-5,-1,2.8999999999999364,3.92,1.0200000000000635 -106,pKa_Chemaxon,Chemaxon,Other,SAMPL8-6,-1,2.499999999999938,4.17,1.670000000000062 -107,pKa_Chemaxon,Chemaxon,Other,SAMPL8-7,-1,10.29999999999991,6.63,3.6699999999999102 -108,pKa_Chemaxon,Chemaxon,Other,SAMPL8-8,0,1.89999999999994,2.78,0.8800000000000598 -109,pKa_Chemaxon,Chemaxon,Other,SAMPL8-9,-1,10.39999999999991,6.08,4.31999999999991 -110,pKa_Chemaxon,Chemaxon,Other,SAMPL8-10,0,5.099999999999929,7.71,2.6100000000000714 -111,pKa_Chemaxon,Chemaxon,Other,SAMPL8-12,-1,14.0,6.98,7.02 -112,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,-1,7.999999999999918,7.27,0.7299999999999187 -113,pKa_Chemaxon,Chemaxon,Other,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -114,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -115,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,-1,10.899999999999908,6.58,4.319999999999908 -116,pKa_Chemaxon,Chemaxon,Other,SAMPL8-18,-1,14.0,2.72,11.28 -117,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,0,4.69999999999993,4.93,0.2300000000000697 -118,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,-1,6.899999999999922,6.99,0.09000000000007802 -119,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,0,0.8999999999999435,2.44,1.5400000000000564 -120,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,-1,9.899999999999912,11.44,1.540000000000088 -121,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,-1,6.7999999999999226,5.38,1.4199999999999227 -122,pKa_Chemaxon,Chemaxon,Other,SAMPL8-22,-1,14.0,3.36,10.64 -123,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,0,2.499999999999938,2.65,0.15000000000006208 -124,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,-1,6.599999999999923,9.02,2.4200000000000763 -125,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,0,-11.100000000000014,2.54,13.640000000000015 -126,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -127,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -128,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -129,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -130,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -131,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -132,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-7,-1,14.0,6.63,7.37 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-142,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -143,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -144,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -145,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,-1,0.0,11.44,11.44 -146,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -147,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -148,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -149,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 +0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 +1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 +2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 +4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 +5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 +6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 +7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 +8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 +10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 +12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 +13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 +15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 +16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 +17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 +18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 +19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 +20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 +21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 +22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 +23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 +24,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14.0,2.54,11.46 +25,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +26,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +27,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +28,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +29,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +30,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +31,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +32,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +33,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +34,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +35,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +36,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +37,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +38,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +39,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +40,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +41,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +42,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +43,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +44,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +45,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +46,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +47,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +48,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14.0,2.54,11.46 +49,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +50,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +51,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +52,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +53,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +54,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +55,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 +56,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +57,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 +58,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +59,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +60,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +61,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +62,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +63,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 +64,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 +65,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +66,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +67,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +68,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 +69,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 +70,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 +71,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 +72,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 +73,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +74,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 +75,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 +76,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 +77,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 +78,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 +79,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 +80,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 +81,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 +82,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 +83,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 +84,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +85,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 +86,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 +87,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 +88,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 +89,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 +90,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 +91,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 +92,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 +93,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 +94,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 +95,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 +96,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,0,14.0,2.54,11.46 +97,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,5.01,2.210000000000063 +98,pKa_Chemaxon,Chemaxon,Other,SAMPL8-2,-1,2.499999999999938,4.41,1.9100000000000623 +99,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-1,2.999999999999936,4.0,1.000000000000064 +100,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-1,2.699999999999937,5.77,3.0700000000000625 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fit,LFER,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 -151,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 -152,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 -153,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 -154,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-12,1,3.3999999999999346,6.98,3.580000000000066 -155,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,-2,14.099999999999897,7.27,6.829999999999897 -156,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 -157,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 -158,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,1,4.199999999999932,7.27,3.070000000000068 -159,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 -160,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-16,-2,12.699999999999902,5.1,7.599999999999902 -161,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-16,-1,11.299999999999907,5.1,6.199999999999907 -162,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 -163,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-17,-1,11.999999999999904,6.58,5.419999999999904 -164,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-17,0,7.899999999999919,6.58,1.3199999999999186 -165,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-18,-1,11.799999999999905,2.72,9.079999999999904 -166,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-18,0,5.899999999999926,2.72,3.1799999999999256 -167,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,-1,7.299999999999921,4.93,2.369999999999921 -168,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 -169,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 -170,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,0,6.699999999999923,6.99,0.2900000000000773 -171,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,1,4.099999999999932,4.93,0.8300000000000676 -172,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,1,4.099999999999932,6.99,2.890000000000068 -173,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,-1,4.299999999999931,2.54,1.7599999999999314 -174,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 -175,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 -176,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,0,0.199999999999946,5.01,4.810000000000054 -177,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,-1,10.699999999999909,2.44,8.25999999999991 -178,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,-1,10.699999999999909,11.44,0.7400000000000908 -179,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 -180,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,0,5.3999999999999275,11.44,6.040000000000072 -181,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,1,0.9999999999999432,2.44,1.4400000000000568 -182,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,1,0.9999999999999432,11.44,10.440000000000056 -183,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,-2,13.499999999999899,5.38,8.119999999999898 -184,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 -185,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 -186,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,1,3.599999999999934,5.38,1.780000000000066 -187,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 -188,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 -189,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-22,1,-0.10000000000005294,3.36,3.460000000000053 -190,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,-1,9.499999999999913,2.65,6.849999999999913 -191,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 -192,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 -193,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,0,5.099999999999929,9.02,3.920000000000071 -194,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -195,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-3,-2,7.999999999999918,4.0,3.9999999999999183 -196,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 -197,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-3,0,-0.3000000000000522,4.0,4.300000000000052 -198,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 -199,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-4,0,3.1999999999999353,5.77,2.5700000000000642 -200,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 -201,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-5,0,-0.8000000000000504,3.92,4.72000000000005 -202,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 -203,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-6,0,4.099999999999932,4.17,0.07000000000006779 -204,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 -205,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 -206,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 -207,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-9,-1,12.699999999999902,6.08,6.6199999999999015 -208,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 -209,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -210,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,-1,14,6.98,7.02 -211,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-3,-9.20000000000002,7.27,16.47000000000002 -212,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 -213,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -214,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -215,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 -216,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 -217,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 -218,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 -219,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,4.93,7.069999999999904 -220,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -221,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -222,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,6.99,3.8900000000000645 -223,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,2.54,5.05999999999992 -224,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -225,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -226,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,11.44,10.240000000000057 -227,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -228,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -229,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,2.65,10.849999999999898 -230,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -231,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -232,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,9.02,6.92000000000006 -233,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -234,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -235,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -236,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 -237,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -238,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 -239,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -240,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 -241,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -242,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -243,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 -244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -258,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -259,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -260,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -261,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,11.44,4.640000000000077 -262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -267,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -268,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -269,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -270,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -271,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -272,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -273,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -274,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -275,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -276,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -277,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -278,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -279,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -280,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -281,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -282,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -283,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -284,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -285,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -286,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -287,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -288,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -289,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -290,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -291,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -292,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -293,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -294,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -295,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -296,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -297,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -298,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,11.44,10.040000000000058 -299,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -300,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -301,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -302,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -303,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 -304,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -305,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -306,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 -307,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -308,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 -309,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -310,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -311,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 -312,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -313,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 -314,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 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+225,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 +226,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 +227,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 +228,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 +229,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 +230,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 +231,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 +232,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 +233,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +234,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +235,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +236,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +237,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +238,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +239,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +240,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +241,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +242,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +243,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +258,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +259,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +260,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +261,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +267,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +268,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +269,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +270,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +271,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +272,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +273,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 +274,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 +275,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 +276,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 +277,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 +278,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +279,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +280,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 +281,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 +282,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 +283,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 +284,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +285,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +286,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 +287,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 +288,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 +289,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 +290,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 +291,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 +292,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 +293,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 +294,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +295,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 +296,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +297,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +298,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 +299,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +300,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 +301,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +302,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 +303,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 +304,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 +305,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +306,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 +307,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 +308,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-10,0,6.399999999999924,7.71,1.310000000000076 +309,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-12,-1,13.1999999999999,6.98,6.219999999999899 +310,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-2,3.9999999999999325,7.27,3.270000000000067 +311,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-1,4.099999999999932,7.27,3.1700000000000674 +312,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-15,0,5.499999999999927,2.54,2.959999999999927 +313,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-16,0,6.199999999999925,5.1,1.099999999999925 +314,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-17,-1,4.499999999999931,6.58,2.0800000000000693 +315,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-18,-1,4.499999999999931,2.72,1.7799999999999305 +316,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.299999999999928,4.93,0.36999999999992816 +317,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.299999999999928,6.99,1.6900000000000723 +318,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.899999999999926,4.93,0.969999999999926 +319,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.899999999999926,6.99,1.0900000000000745 +320,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.3000000000000487,4.93,6.230000000000048 +321,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.3000000000000487,6.99,8.290000000000049 +322,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +323,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +324,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-20,0,7.699999999999919,2.44,5.25999999999992 +325,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-2,9.999999999999911,5.38,4.619999999999911 +326,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-1,2.399999999999938,5.38,2.9800000000000617 +327,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-22,-1,7.799999999999919,3.36,4.43999999999992 +328,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,-1,5.499999999999927,2.65,2.8499999999999273 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Q3&RKmAf&F2w=@#^3t+sVLjV8( diff --git a/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_all/popular_transitions_pKa_data.csv b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_all/popular_transitions_pKa_data.csv index f7bdc8d..3d58762 100644 --- a/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_all/popular_transitions_pKa_data.csv +++ b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_all/popular_transitions_pKa_data.csv @@ -1,301 +1,289 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -1,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -25,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 -26,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,5.01,0.010000000000070841 -27,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-2,-1,7.199999999999921,4.41,2.789999999999921 -28,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-3,-1,4.999999999999929,4.0,0.999999999999929 -29,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -30,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 -31,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-6,-1,-0.10000000000005294,4.17,4.270000000000053 -32,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-7,0,14,6.63,7.37 -33,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-8,0,5.6999999999999265,2.78,2.9199999999999267 -34,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-9,0,14,6.08,7.92 -35,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.299999999999928,7.71,2.410000000000072 -36,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,0,14,6.98,7.02 -37,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,0,0,7.27,7.27 -38,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.299999999999924,2.54,3.7599999999999243 -39,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.199999999999921,5.1,2.0999999999999215 -40,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,0,14,6.58,7.42 -41,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,0,14,2.72,11.28 -42,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,4.93,2.8699999999999193 -43,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,6.99,1.790000000000072 -44,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.59999999999992,2.44,5.15999999999992 -45,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,-1,0,11.44,11.44 -46,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-21,0,14,5.38,8.620000000000001 -47,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-22,0,14,3.36,10.64 -48,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,2.65,0.949999999999934 -49,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,9.02,1.0200000000000813 -50,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-1,0,-3.0000000000000426,2.54,5.540000000000043 -51,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-1,-1,2.0999999999999392,5.01,2.9100000000000605 -52,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-2,-1,1.599999999999941,4.41,2.810000000000059 -53,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-3,-1,1.6999999999999407,4.0,2.3000000000000593 -54,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 -55,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 -56,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 -57,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 -58,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -59,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 -60,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -61,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-12,0,7.999999999999918,6.98,1.0199999999999179 -62,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-14,0,8.099999999999918,7.27,0.8299999999999184 -63,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -64,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 -65,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-17,0,6.599999999999923,6.58,0.01999999999992319 -66,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-18,0,3.9999999999999325,2.72,1.2799999999999323 -67,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 -68,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 -69,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-20,0,3.299999999999935,2.44,0.859999999999935 -70,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-20,-1,9.899999999999912,11.44,1.540000000000088 -71,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-21,0,7.0999999999999215,5.38,1.7199999999999216 -72,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-22,0,4.299999999999931,3.36,0.9399999999999316 -73,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-23,0,3.0999999999999357,2.65,0.4499999999999358 -74,pKa-3DS-2,COSMO-RS base pKa fit,LFER,SAMPL8-23,-1,8.399999999999917,9.02,0.6200000000000827 -75,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 -76,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 -77,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -78,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 -79,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 -80,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 -81,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 -82,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 -83,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 -84,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 -85,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 -86,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 -87,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 -88,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 -89,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 -90,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-17,0,7.899999999999919,6.58,1.3199999999999186 -91,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-18,0,5.899999999999926,2.72,3.1799999999999256 -92,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 -93,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 -94,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 -95,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-20,-1,10.699999999999909,11.44,0.7400000000000908 -96,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 -97,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 -98,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 -99,pKa-3DS-3,COSMO-RS pKa fit,LFER,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 -100,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,0,14,2.54,11.46 -101,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -102,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -103,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -104,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -105,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -106,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -107,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -108,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -109,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 -110,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -111,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,0,14,6.98,7.02 -112,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,0,0,7.27,7.27 -113,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -114,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -115,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 -116,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 -117,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -118,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -119,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -120,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,-1,0,11.44,11.44 -121,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,0,14,5.38,8.620000000000001 -122,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,0,14,3.36,10.64 -123,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -124,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -125,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14,2.54,11.46 -126,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -127,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -128,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -129,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -130,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -131,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -132,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,0,14,6.63,7.37 -133,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -134,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,0,14,6.08,7.92 -135,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -136,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,0,14,6.98,7.02 -137,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,0,0,7.27,7.27 -138,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -139,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -140,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,0,14,6.58,7.42 -141,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,0,14,2.72,11.28 -142,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -143,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -144,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -145,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,-1,0,11.44,11.44 -146,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,0,14,5.38,8.620000000000001 -147,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,0,14,3.36,10.64 -148,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -149,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -150,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14,2.54,11.46 -151,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -152,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -153,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -154,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -155,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -156,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -157,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 -158,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -159,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 -160,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -161,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,0,14,6.98,7.02 -162,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,0,0,7.27,7.27 -163,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -164,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -165,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 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Forest,QSPR/ML,SAMPL8-23,-1,5.499999999999927,9.02,3.5200000000000724 -200,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -201,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -202,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -203,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -204,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -205,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -206,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -207,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,0,4.099999999999932,6.63,2.5300000000000678 -208,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -209,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,0,5.599999999999927,6.08,0.48000000000007326 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fit,QM+LEC,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 +53,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 +54,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 +55,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 +56,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +57,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 +58,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +59,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-12,0,7.999999999999918,6.98,1.0199999999999179 +60,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,0,8.099999999999918,7.27,0.8299999999999184 +61,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +62,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 +63,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-17,0,6.599999999999923,6.58,0.01999999999992319 +64,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-18,0,3.9999999999999325,2.72,1.2799999999999323 +65,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 +66,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 +67,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-20,0,3.299999999999935,2.44,0.859999999999935 +68,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-21,0,7.0999999999999215,5.38,1.7199999999999216 +69,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-22,0,4.299999999999931,3.36,0.9399999999999316 +70,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,0,3.0999999999999357,2.65,0.4499999999999358 +71,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,-1,8.399999999999917,9.02,0.6200000000000827 +72,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 +73,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 +74,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +75,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 +76,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 +77,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 +78,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 +79,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 +80,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 +81,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 +82,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 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fit,QM+LEC,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 +94,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 +95,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 +96,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,0,14,2.54,11.46 +97,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 +98,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 +99,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 +100,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 +101,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 +102,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 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a/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_ranked/macrostate_pKa_data.csv +++ b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/analysis_outputs_ranked/macrostate_pKa_data.csv @@ -1,273 +1,264 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -1,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -25,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 -26,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 -27,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.09999999999991,11.44,1.3400000000000887 -28,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -29,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.69999999999993,11.44,6.7400000000000695 -30,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 -31,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.199999999999946,11.44,11.240000000000054 -32,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 -33,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -34,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 -35,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 -36,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -37,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 -38,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 -39,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 -40,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -41,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -42,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 -43,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -44,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 -45,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -46,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 -47,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -48,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 -49,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -50,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 -51,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -52,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 -53,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -54,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 -55,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -56,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -57,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 -58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,11.44,4.640000000000077 -76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -89,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -90,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -91,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -92,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,11.44,10.040000000000058 -113,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -114,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -115,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -116,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -117,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 -118,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -119,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -120,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 -121,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -122,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 -123,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -124,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -125,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 -126,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -127,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 -128,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -129,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 -130,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -131,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 -132,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -133,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -134,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 -135,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -136,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -137,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,0,4.899999999999929,6.98,2.080000000000071 -138,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,1,-5.0000000000000355,6.98,11.980000000000036 -139,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-3,20.799999999999873,7.27,13.529999999999873 -140,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-2,16.29999999999989,7.27,9.029999999999891 -141,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -142,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,0,5.3999999999999275,7.27,1.870000000000072 -143,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,1,-3.80000000000004,7.27,11.07000000000004 -144,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 -145,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 -146,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 -147,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-17,0,4.69999999999993,6.58,1.88000000000007 -148,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 -149,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-18,0,1.6999999999999407,2.72,1.0200000000000595 -150,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,4.93,2.069999999999922 -151,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 -152,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 -153,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,6.99,2.890000000000068 -154,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,4.93,7.130000000000045 -155,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,6.99,9.190000000000046 -156,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -157,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -158,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -159,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,5.01,7.510000000000044 -160,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 -161,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,11.44,9.940000000000058 -162,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-3,20.399999999999874,5.38,15.019999999999875 -163,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-2,17.199999999999886,5.38,11.819999999999887 -164,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 -165,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,0,3.799999999999933,5.38,1.5800000000000667 -166,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-21,1,-5.500000000000034,5.38,10.880000000000035 -167,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 -168,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 -169,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-22,1,-7.700000000000026,3.36,11.060000000000025 -170,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,2.65,7.4499999999999105 -171,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 -172,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 -173,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,9.02,7.02000000000006 -174,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -175,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-2,10.39999999999991,4.0,6.39999999999991 -176,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -177,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-3,0,-11.700000000000012,4.0,15.700000000000012 -178,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -179,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-4,0,0.09999999999994635,5.77,5.670000000000053 -180,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -181,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-5,0,-2.7000000000000437,3.92,6.620000000000044 -182,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -183,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-6,0,2.7999999999999368,4.17,1.3700000000000632 -184,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 -185,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-7,0,4.099999999999932,6.63,2.5300000000000678 -186,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -187,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 -188,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-9,0,5.599999999999927,6.08,0.48000000000007326 -189,pKa_Chemaxon,Chemaxon,Other,SAMPL8-10,0,5.099999999999929,7.71,2.6100000000000714 -190,pKa_Chemaxon,Chemaxon,Other,SAMPL8-12,0,5.199999999999928,6.98,1.7800000000000722 -191,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,-1,7.999999999999918,7.27,0.7299999999999187 -192,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,0,5.499999999999927,7.27,1.7700000000000724 -193,pKa_Chemaxon,Chemaxon,Other,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -194,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,-1,8.299999999999917,5.1,3.1999999999999176 -195,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -196,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,-1,10.899999999999908,6.58,4.319999999999908 -197,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,0,5.499999999999927,6.58,1.080000000000073 -198,pKa_Chemaxon,Chemaxon,Other,SAMPL8-18,0,0.9999999999999432,2.72,1.720000000000057 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-232,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -233,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-12,0,6.199999999999925,6.98,0.7800000000000757 -234,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,-3,-9.20000000000002,7.27,16.47000000000002 -235,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 -236,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-14,0,9.299999999999914,7.27,2.029999999999914 -237,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -238,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -239,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 -240,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 -241,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 -242,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 -243,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,-1,11.999999999999904,4.93,7.069999999999904 -244,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -245,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -246,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-19,0,3.0999999999999357,6.99,3.8900000000000645 -247,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,-1,7.59999999999992,2.54,5.05999999999992 -248,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -249,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,0,-11.100000000000014,2.54,13.640000000000015 -250,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-1,0,-11.100000000000014,5.01,16.110000000000014 -251,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -252,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-20,0,1.1999999999999424,11.44,10.240000000000057 -253,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -254,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-21,0,4.999999999999929,5.38,0.38000000000007095 -255,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -256,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-22,0,9.499999999999913,3.36,6.1399999999999135 -257,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,-1,13.499999999999899,2.65,10.849999999999898 -258,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -259,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -260,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-23,0,2.0999999999999392,9.02,6.92000000000006 -261,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -262,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -263,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -264,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 -265,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -266,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 -267,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -268,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 -269,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -270,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -271,pKa_SabatinoRodriguezPaluch_uESE_extra,RFE-uESE-extra,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 +0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 +2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 +3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 +4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 +5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 +6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 +7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 +8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 +10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 +11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 +12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 +13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 +14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 +15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 +16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 +17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 +18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 +19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 +20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 +21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 +22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 +23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 +24,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 +25,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 +26,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 +27,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 +28,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 +29,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 +30,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 +31,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 +32,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 +33,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 +34,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 +35,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 +36,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 +37,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 +38,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 +39,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 +40,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +41,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 +42,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 +43,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 +44,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 +45,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 +46,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 +47,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 +48,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 +49,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 +50,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 +51,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 +52,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +53,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 +54,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 +55,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +56,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +57,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +89,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +90,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +91,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +92,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 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.../abs_error_bymol_plot.pdf | Bin 14818 -> 14963 bytes .../macrostate_pKa_data.csv | 106 ++-- .../mean_abs_error_plot.pdf | Bin 14345 -> 14347 bytes .../analysis_outputs_all/mean_error_plot.pdf | Bin 13928 -> 13933 bytes .../popular_transitions_pKa_data.csv | 48 +- .../analysis_outputs_all/rmse_plot.pdf | Bin 13846 -> 13855 bytes .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 30548 -> 30529 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 28867 -> 28839 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 29486 -> 29514 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 29280 -> 29265 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 28898 -> 28898 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 31078 -> 31092 bytes .../abs_error_bymethod_plot.pdf | Bin 19448 -> 19836 bytes .../abs_error_bymol_plot.pdf | Bin 14921 -> 14972 bytes .../macrostate_pKa_data.csv | 106 ++-- .../mean_abs_error_plot.pdf | Bin 14327 -> 14329 bytes .../mean_error_plot.pdf | Bin 13975 -> 13981 bytes .../popular_transitions_pKa_data.csv | 48 +- .../analysis_outputs_ranked/rmse_plot.pdf | Bin 13813 -> 13822 bytes .../supplementary_figures/Run-1/README.md | 4 + .../Correlation_statistics.csv | 13 + .../Correlation_Plots/PKA_ECRISMCorr_plot.pdf | Bin 0 -> 30525 bytes .../Correlation_Plots/pKa-3DS-1Corr_plot.pdf | Bin 0 -> 28864 bytes .../Correlation_Plots/pKa-3DS-2Corr_plot.pdf | Bin 0 -> 29038 bytes .../Correlation_Plots/pKa-3DS-3Corr_plot.pdf | Bin 0 -> 29173 bytes .../pKa-RobertRaddi_AdaBoostCorr_plot.pdf | Bin 0 -> 29865 bytes .../pKa-RobertRaddi_DeepGPCorr_plot.pdf | Bin 0 -> 29949 bytes .../pKa-RobertRaddi_RFCorr_plot.pdf | Bin 0 -> 29002 bytes .../pKa-RobertRaddi_XGBoostCorr_plot.pdf | Bin 0 -> 30704 bytes .../pKa-ZhiyiWu-1Corr_plot.pdf | Bin 0 -> 28597 bytes .../pKa_ChemaxonCorr_plot.pdf | Bin 0 -> 28743 bytes ..._SabatinoRodriguezPaluch_uESECorr_plot.pdf | Bin 0 -> 30776 bytes ...inoRodriguezPaluch_uESE_extraCorr_plot.pdf | Bin 0 -> 31079 bytes 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physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_ranked/mean_abs_error_plot.pdf create mode 100644 physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_ranked/mean_error_plot.pdf create mode 100644 physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_ranked/popular_transitions_pKa_data.csv create mode 100644 physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_ranked/rmse_plot.pdf diff --git a/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py b/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py index fab6296..a0b9f1d 100644 --- a/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py +++ b/physical_properties/pKa/macrostate_analysis/functions_pKa_macrostate_analysis.py @@ -245,23 +245,25 @@ def getpopulartransitionsdata(popular_transitions, data, experimental_data, outp if not os.path.exists(output_directory): os.makedirs(output_directory) pKa_dt_pop_transition_states.to_csv(output_directory+"popular_transitions_pKa_data.csv") - plt.figure(figsize=(15,10)) + plt.figure(figsize=(17,5)) with sns.axes_style("darkgrid"): sns.barplot(x='Method Name',y='Absolute Error',hue="Method Type",palette="Set1",data=pKa_dt_pop_transition_states,dodge=False) - plt.xlabel("Method", fontsize=14) - plt.ylabel("Absolute Error", fontsize=14) - plt.title("Absolute Error based on method",fontsize=16) + plt.xlabel("Method", fontsize=18) + plt.ylabel("Absolute Error", fontsize=18) + plt.title("Absolute Error Based on Method",fontsize=18) plt.gcf().subplots_adjust(bottom=0.25) - plt.xticks(rotation=90) + plt.yticks(fontsize=12) + plt.xticks(rotation=60, fontsize=18) plt.savefig(output_directory+"abs_error_bymethod_plot"+".pdf", bbox_inches="tight") - plt.figure(figsize=(15,10)) + plt.figure(figsize=(17,5)) sns.barplot(x='Molecule ID',y='Absolute Error',data=pKa_dt_pop_transition_states,dodge=False) - plt.xlabel("Method", fontsize=14) - plt.ylabel("Absolute Error", fontsize=14) - plt.title("Absolute Error for each Molecule",fontsize=16) + plt.xlabel("Method", fontsize=18) + plt.ylabel("Absolute Error", fontsize=18) + plt.title("Absolute Error for Each Molecule",fontsize=18) plt.gcf().subplots_adjust(bottom=0.25) - plt.xticks(rotation=90) + plt.yticks(fontsize=12) + plt.xticks(rotation=60, fontsize=18) plt.savefig(output_directory+"abs_error_bymol_plot"+".pdf", bbox_inches="tight") return pKa_dt_pop_transition_states @@ -348,7 +350,7 @@ def getpKaErrorstats(data,output_directory): sns.barplot(x="Molecule ID",y="Root Mean Squared Error",data=perform_stats_mols) plt.xlabel("Molecule ID",fontsize=14) plt.ylabel("RMSE",fontsize=14) - plt.title("RMSE across all Molecules",fontsize=16) + plt.title("RMSE Across all Molecules",fontsize=16) plt.xticks(rotation=90) plt.subplots_adjust(bottom=0.15) plt.savefig(output_directory+"rmse_plot"+".pdf", bbox_inches="tight") @@ -357,7 +359,7 @@ def getpKaErrorstats(data,output_directory): sns.barplot(x="Molecule ID",y="Mean Error",data=perform_stats_mols) plt.xlabel("Molecule ID",fontsize=14) plt.ylabel("Mean Error",fontsize=14) - plt.title("Mean Error across all Molecules",fontsize=16) + plt.title("Mean Error Across all Molecules",fontsize=16) plt.xticks(rotation=90) plt.subplots_adjust(bottom=0.15) plt.savefig(output_directory+"mean_error_plot"+".pdf", bbox_inches="tight") @@ -366,7 +368,7 @@ def getpKaErrorstats(data,output_directory): sns.barplot(x="Molecule ID",y="Mean Absolute Error",data=perform_stats_mols) plt.xlabel("Molecule ID",fontsize=14) plt.ylabel("Mean Absolute Error",fontsize=14) - plt.title("Mean Absolute Error across all Molecules",fontsize=16) + plt.title("Mean Absolute Error 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Manifest +This folder is for figures and tables that will go into the supplementary material. In this run we change the assigned predicted $pKa$ for submissions missing a designated $pKa$ with the designated formal charge to 40 when the experimental $pKa$ is closer to 0. +-[`analysis_outputs_all/`](analysis_outputs_all/)- This directory contains bar plots and correlation plots associated with the performance statistics for all submissions. +-[`analysis_outputs_ranked/`](analysis_outputs_ranked/)- This directory contains bar plots and correlation plots associated with the performance statistics for all ranked submissions. diff --git a/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-1/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-1/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv new file mode 100644 index 0000000..604eb0b --- /dev/null +++ b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-1/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv @@ -0,0 +1,13 @@ +,Submission,R-squared,Slope,Kendall Tau +0,pKa-3DS-1,0.7834943477469948,1.0137866774745936,0.6083798799280435 +1,pKa-RobertRaddi_AdaBoost,0.02927004955589373,0.2618137625625803,0.026913125683807732 +2,pKa-3DS-2,0.7536231507883856,1.1538261805405876,0.5839454948814495 +3,pKa-3DS-3,0.7552485515279517,0.9351327184830505,0.5865219201701498 +4,pKa_SabatinoRodriguezPaluch_uESE,0.04551592065531991,0.32120863384931336,0.2647219842825437 +5,pKa-RobertRaddi_DeepGP,0.04757007716520839,0.41016216074250195,0.07705141285294194 +6,pKa-ZhiyiWu-1,-0.00820901109920531,-0.058356259397499374,0.21404545767263877 +7,pKa-RobertRaddi_RF,0.03412671510204557,0.3109478646676795,0.06139106381413451 +8,PKA_ECRISM,0.8477227975324197,1.1469468690328275,0.6423400443695945 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+46,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,2.65,0.949999999999934 +47,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,9.02,1.0200000000000813 +48,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,0,-3.0000000000000426,2.54,5.540000000000043 +49,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,-1,2.0999999999999392,5.01,2.9100000000000605 +50,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-2,-1,1.599999999999941,4.41,2.810000000000059 +51,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-3,-1,1.6999999999999407,4.0,2.3000000000000593 +52,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 +53,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 +54,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 +55,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 +56,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +57,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 +58,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +59,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-12,0,7.999999999999918,6.98,1.0199999999999179 +60,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,0,8.099999999999918,7.27,0.8299999999999184 +61,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +62,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 +63,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-17,0,6.599999999999923,6.58,0.01999999999992319 +64,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-18,0,3.9999999999999325,2.72,1.2799999999999323 +65,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 +66,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 +67,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-20,0,3.299999999999935,2.44,0.859999999999935 +68,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-21,0,7.0999999999999215,5.38,1.7199999999999216 +69,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-22,0,4.299999999999931,3.36,0.9399999999999316 +70,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,0,3.0999999999999357,2.65,0.4499999999999358 +71,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-23,-1,8.399999999999917,9.02,0.6200000000000827 +72,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 +73,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 +74,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +75,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 +76,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 +77,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 +78,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 +79,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 +80,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 +81,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 +82,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 +83,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 +84,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 +85,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 +86,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 +87,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,0,7.899999999999919,6.58,1.3199999999999186 +88,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,0,5.899999999999926,2.72,3.1799999999999256 +89,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 +90,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 +91,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 +92,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 +93,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 +94,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 +95,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 +96,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,0,40,2.54,37.46 +97,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 +98,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 +99,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 +100,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 +101,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 +102,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 +103,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 +104,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 +105,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 +106,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 +107,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,0,40,6.98,33.019999999999996 +108,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,0,0,7.27,7.27 +109,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 +110,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 +111,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 +112,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 +113,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 +114,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 +115,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 +116,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,0,40,5.38,34.62 +117,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,0,40,3.36,36.64 +118,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 +119,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 +120,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,40,2.54,37.46 +121,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +122,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +123,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +124,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +125,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +126,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +127,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,0,40,6.63,33.37 +128,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +129,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,0,40,6.08,33.92 +130,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +131,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,0,40,6.98,33.019999999999996 +132,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,0,0,7.27,7.27 +133,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +134,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +135,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,0,40,6.58,33.42 +136,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,0,40,2.72,37.28 +137,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +138,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +139,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +140,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,0,40,5.38,34.62 +141,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,0,40,3.36,36.64 +142,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +143,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +144,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,40,2.54,37.46 +145,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +146,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +147,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +148,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +149,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +150,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +151,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 +152,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +153,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 +154,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +155,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,0,40,6.98,33.019999999999996 +156,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,0,0,7.27,7.27 +157,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +158,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +159,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 +160,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 +161,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +162,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +163,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +164,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,0,40,5.38,34.62 +165,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,0,40,3.36,36.64 +166,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 +167,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 +168,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,0,40,2.54,37.46 +169,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +170,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-2,-1,4.899999999999929,4.41,0.48999999999992916 +171,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-3,-1,4.69999999999993,4.0,0.69999999999993 +172,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-4,-1,3.299999999999935,5.77,2.4700000000000646 +173,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 +174,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-6,-1,-0.10000000000005294,4.17,4.270000000000053 +175,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-7,0,40,6.63,33.37 +176,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-8,0,3.9999999999999325,2.78,1.2199999999999327 +177,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-9,0,40,6.08,33.92 +178,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-10,0,6.399999999999924,7.71,1.310000000000076 +179,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-12,0,40,6.98,33.019999999999996 +180,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,0,0,7.27,7.27 +181,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-15,0,5.499999999999927,2.54,2.959999999999927 +182,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-16,0,6.199999999999925,5.1,1.099999999999925 +183,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-17,0,40,6.58,33.42 +184,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-18,0,40,2.72,37.28 +185,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.899999999999926,4.93,0.969999999999926 +186,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.299999999999928,6.99,1.6900000000000723 +187,pKa-RobertRaddi_RF,Random 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fit,QM+LEC,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 +48,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 +49,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 +50,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 +51,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 +52,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +53,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 +54,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 +55,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +56,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +57,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +89,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +90,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +91,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +92,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 +96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 +97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 +98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 +99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 +100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 +103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 +104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 +105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 +106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 +109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 +110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 +111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 +112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 +113,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 +114,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 +115,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 +116,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 +117,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 +118,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 +119,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 +120,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 +121,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 +122,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 +123,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +124,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 +125,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 +126,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 +127,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 +128,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 +129,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 +130,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 +131,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 +132,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,0,4.899999999999929,6.98,2.080000000000071 +133,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,1,-5.0000000000000355,6.98,11.980000000000036 +134,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-3,20.799999999999873,7.27,13.529999999999873 +135,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-2,16.29999999999989,7.27,9.029999999999891 +136,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +137,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,0,5.3999999999999275,7.27,1.870000000000072 +138,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,1,-3.80000000000004,7.27,11.07000000000004 +139,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 +140,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 +141,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 +142,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-17,0,4.69999999999993,6.58,1.88000000000007 +143,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 +144,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-18,0,1.6999999999999407,2.72,1.0200000000000595 +145,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,4.93,2.069999999999922 +146,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 +147,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 +148,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,6.99,2.890000000000068 +149,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,4.93,7.130000000000045 +150,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,6.99,9.190000000000046 +151,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +152,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +153,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 +154,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,5.01,7.510000000000044 +155,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 +156,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-3,20.399999999999874,5.38,15.019999999999875 +157,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-2,17.199999999999886,5.38,11.819999999999887 +158,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 +159,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,0,3.799999999999933,5.38,1.5800000000000667 +160,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,1,-5.500000000000034,5.38,10.880000000000035 +161,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 +162,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 +163,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,1,-7.700000000000026,3.36,11.060000000000025 +164,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,2.65,7.4499999999999105 +165,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 +166,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 +167,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,9.02,7.02000000000006 +168,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 +169,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,-2,10.39999999999991,4.0,6.39999999999991 +170,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 +171,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,0,-11.700000000000012,4.0,15.700000000000012 +172,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 +173,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-4,0,0.09999999999994635,5.77,5.670000000000053 +174,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 +175,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-5,0,-2.7000000000000437,3.92,6.620000000000044 +176,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 +177,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-6,0,2.7999999999999368,4.17,1.3700000000000632 +178,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 +179,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-7,0,4.099999999999932,6.63,2.5300000000000678 +180,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 +181,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 +182,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-9,0,5.599999999999927,6.08,0.48000000000007326 +183,pKa_Chemaxon,Chemaxon,Other,SAMPL8-10,0,5.099999999999929,7.71,2.6100000000000714 +184,pKa_Chemaxon,Chemaxon,Other,SAMPL8-12,0,5.199999999999928,6.98,1.7800000000000722 +185,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,-1,7.999999999999918,7.27,0.7299999999999187 +186,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,0,5.499999999999927,7.27,1.7700000000000724 +187,pKa_Chemaxon,Chemaxon,Other,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 +188,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,-1,8.299999999999917,5.1,3.1999999999999176 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diff --git a/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_all/macrostate_pKa_data.csv b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_all/macrostate_pKa_data.csv new file mode 100644 index 0000000..4009c94 --- /dev/null +++ b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_all/macrostate_pKa_data.csv @@ -0,0 +1,510 @@ +,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error +0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 +2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 +3,pKa-3DS-1,COSMO-RS one pKa 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fit,QM+LEC,SAMPL8-3,0,-3.6000000000000405,4.0,7.6000000000000405 +133,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-4,-1,1.7999999999999403,5.77,3.9700000000000593 +134,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-4,0,0.6999999999999442,5.77,5.070000000000055 +135,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 +136,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,0,-4.300000000000038,3.92,8.220000000000038 +137,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 +138,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,0,1.89999999999994,4.17,2.27000000000006 +139,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,-1,12.099999999999904,6.63,5.469999999999904 +140,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 +141,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +142,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,-1,12.399999999999903,6.08,6.319999999999903 +143,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 +144,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 +145,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 +146,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 +147,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,1,3.3999999999999346,6.98,3.580000000000066 +148,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-2,14.099999999999897,7.27,6.829999999999897 +149,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 +150,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 +151,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,1,4.199999999999932,7.27,3.070000000000068 +152,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 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fit,QM+LEC,SAMPL8-19,0,6.699999999999923,6.99,0.2900000000000773 +164,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,4.93,0.8300000000000676 +165,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,6.99,2.890000000000068 +166,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,2.54,1.7599999999999314 +167,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 +168,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 +169,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,5.01,4.810000000000054 +170,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,-1,10.699999999999909,2.44,8.25999999999991 +171,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 +172,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,1,0.9999999999999432,2.44,1.4400000000000568 +173,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-2,13.499999999999899,5.38,8.119999999999898 +174,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 +175,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 +176,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,1,3.599999999999934,5.38,1.780000000000066 +177,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 +178,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 +179,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,1,-0.10000000000005294,3.36,3.460000000000053 +180,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,2.65,6.849999999999913 +181,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 +182,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 +183,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,9.02,3.920000000000071 +184,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +185,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-2,7.999999999999918,4.0,3.9999999999999183 +186,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 +187,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,0,-0.3000000000000522,4.0,4.300000000000052 +188,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 +189,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,0,3.1999999999999353,5.77,2.5700000000000642 +190,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 +191,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,0,-0.8000000000000504,3.92,4.72000000000005 +192,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 +193,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,0,4.099999999999932,4.17,0.07000000000006779 +194,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 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Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +241,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +242,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +243,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 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b/physical_properties/pKa/macrostate_analysis/selected_transitions_analysis/supplementary_figures/Run-2/analysis_outputs_ranked/macrostate_pKa_data.csv @@ -0,0 +1,264 @@ +,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error +0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 +2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 +3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 +4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 +5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 +6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 +7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 +8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 +10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 +11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 +12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 +13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 +14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 +15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 +16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 +17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 +18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 +19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 +20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 +21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 +22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 +23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 +24,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 +25,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 +26,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 +27,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 +28,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 +29,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 +30,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 +31,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 +32,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 +33,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 +34,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 +35,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 +36,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 +37,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 +38,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 +39,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 +40,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 +41,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 +42,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 +43,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 +44,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 +45,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 +46,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 +47,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 +48,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 +49,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 +50,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 +51,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 +52,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +53,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 +54,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 +55,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 +56,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 +57,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 +58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 +59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 +60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 +61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 +62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 +63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 +64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 +65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 +66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 +67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 +68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 +69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 +70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 +71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 +72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 +89,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 +90,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 +91,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 +92,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 +93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 +94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 +95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 +96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 +97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 +98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 +99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 +100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 +101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 +102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 +103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 +104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 +105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 +106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 +107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 +108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 +109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 +110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 +111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 +112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 +113,pKa-ZhiyiWu-1,QM with linear 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fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 +8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 +9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 +10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 +11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 +12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 +13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 +14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 +15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 +16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 +17,pKa-3DS-1,COSMO-RS one pKa 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b/physical_properties/pKa/submissions/PKA_ECRISM.csv @@ -268,7 +268,7 @@ Participant organization: TU Dortmund University Name: -EC_RISM +EC-RISM Compute time: 27 hours, CPU diff --git a/physical_properties/pKa/submissions/README.md b/physical_properties/pKa/submissions/README.md index 6fbf125..b625903 100644 --- a/physical_properties/pKa/submissions/README.md +++ b/physical_properties/pKa/submissions/README.md @@ -7,4 +7,5 @@ - There were issues in reading the following files `pKa-3DS-1.csv`,`pKa-3DS-2.csv`, `pKa-3DS-3.csv`,`PKA_ECRISM.csv` and `pKa_Chemaxon.csv` given that the SMILE strings were in the same line as the predictions. Hence, these files were modified by removing the smile strings before analysis. - The `pKa_Chemaxon.csv` file was modified by removing comments with SMILE strings. - Since there were no experimental values for the following compounds - SAMPL8-11 and SAMPL8-13 the predictions were also deleted from each one of the submssions to use the automated analysis scripts. --Changed Method category for `pKa-3DS.csv` files from LFER to QM+LEC. This was based on a suggestion by Stefan \ No newline at end of file +-Changed Method category for `pKa-3DS.csv` files from LFER to QM+LEC. +-Changed Name of method for the pKa-ECRISM from EC_RISM to EC-RISM \ No newline at end of file From 90b8bd62722f52e5cac4f5710536c7f48eaef1d6 Mon Sep 17 00:00:00 2001 From: Aakankschit Nandkeolyar Date: Tue, 27 May 2025 13:21:01 -0700 Subject: [PATCH 3/6] Adding updated titration curve plots, updated analysis plots for both error and correlation stats. The error stats plot are the ones included in the paper. Also including a folder for the checks that I carried out on the formal charges and the notebook I used to trouble shoot this issue. --- .../SAMPL8_12/COSMO_RS_extra003_c0.mol2 | 105 ++ .../SAMPL8_12/COSMO_RS_extra005_c0.mol2 | 105 ++ .../SAMPL8_12/DepictMolSimple.png | Bin 0 -> 11566 bytes .../SAMPL8_12/EC_RISM_extra005.mol2 | 96 ++ .../SAMPL8_12/EC_RISM_extra_003.mol2 | 96 ++ .../SAMPL8_12/microstate_analysis.ipynb | 114 ++ .../SAMPL8_12/molecule_visualization.png | Bin 0 -> 5586 bytes .../SAMPL8_14/COSMO_RS_extra001_c0.mol2 | 108 ++ .../SAMPL8_14/EC_RISM_extra001.mol2 | 99 ++ .../microstate_issues/mymolecule.mol2 | 51 + .../check_microstate_charges.ipynb | 737 ++++++++++++ .../Correlation_statistics.csv | 24 +- .../PKA_ECRISM_modifiedCorr_plot.pdf | Bin 0 -> 30951 bytes .../pKa-3DS-1_modifiedCorr_plot.pdf | Bin 0 -> 29523 bytes .../pKa-3DS-2_modifiedCorr_plot.pdf | Bin 0 -> 30810 bytes .../pKa-3DS-3_modifiedCorr_plot.pdf | Bin 0 -> 29791 bytes 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/dev/null +++ b/physical_properties/microstates/microstate_issues/SAMPL8_12/EC_RISM_extra_003.mol2 @@ -0,0 +1,96 @@ +@MOLECULE +SAMPL8-12_extra003 + 43 45 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 C -6.2629 -1.4807 5.2406 C.3 1 LIG1 -0.0397 + 2 C -4.9126 -0.9000 4.8644 C.ar 1 LIG1 -0.0504 + 3 C -3.8540 -1.7493 4.5383 C.ar 1 LIG1 -0.0586 + 4 C -2.6203 -1.2143 4.1771 C.ar 1 LIG1 -0.0580 + 5 C -2.4448 0.1713 4.1362 C.ar 1 LIG1 -0.0427 + 6 C -3.5036 1.0194 4.4719 C.ar 1 LIG1 -0.0580 + 7 C -4.7381 0.4842 4.8296 C.ar 1 LIG1 -0.0586 + 8 C -1.0963 0.7560 3.7216 C.3 1 LIG1 0.0063 + 9 C -1.1371 1.7847 2.5792 C.2 1 LIG1 0.0573 + 10 C -0.4807 2.9601 2.7390 C.2 1 LIG1 0.0056 + 11 N -0.4751 3.8672 1.7093 N.pl3 1 LIG1 -0.2873 + 12 C -1.1163 3.5493 0.5706 C.3 1 LIG1 0.3505 + 13 N -1.7873 2.3994 0.3805 N.2 1 LIG1 -0.0349 + 14 C -1.8319 1.5311 1.3227 C.2 1 LIG1 0.2838 + 15 N -2.5964 0.2632 1.1786 N.pl3 1 LIG1 -0.3401 + 16 C -4.0905 0.4564 0.8122 C.3 1 LIG1 0.0711 + 17 C -4.7929 -0.9154 0.7676 C.3 1 LIG1 0.0807 + 18 O -4.1019 -1.8006 -0.1168 O.3 1 LIG1 -0.3726 + 19 C -2.7517 -2.0825 0.2586 C.3 1 LIG1 0.0807 + 20 C -1.9121 -0.7884 0.2705 C.3 1 LIG1 0.0711 + 21 N -1.0916 4.4149 -0.4191 N.3 1 LIG1 -0.2637 + 22 H -6.4074 -2.4717 4.8089 H 1 LIG1 0.0278 + 23 H -6.3641 -1.5502 6.3237 H 1 LIG1 0.0278 + 24 H -7.0731 -0.8571 4.8612 H 1 LIG1 0.0278 + 25 H -3.9828 -2.8232 4.5680 H 1 LIG1 0.0620 + 26 H -1.8067 -1.8847 3.9338 H 1 LIG1 0.0620 + 27 H -3.3750 2.0932 4.4492 H 1 LIG1 0.0620 + 28 H -5.5550 1.1468 5.0829 H 1 LIG1 0.0620 + 29 H -0.4173 -0.0469 3.4241 H 1 LIG1 0.0364 + 30 H -0.6384 1.1830 4.6172 H 1 LIG1 0.0364 + 31 H 0.0744 3.2557 3.6210 H 1 LIG1 0.0785 + 32 H 0.0043 4.7490 1.7787 H 1 LIG1 0.1514 + 33 H -2.5848 -0.1020 2.1247 H 1 LIG1 0.2498 + 34 H -4.5343 1.1197 1.5572 H 1 LIG1 0.0716 + 35 H -4.1245 0.9556 -0.1583 H 1 LIG1 0.0716 + 36 H -5.8184 -0.7913 0.4149 H 1 LIG1 0.0596 + 37 H -4.8764 -1.3489 1.7669 H 1 LIG1 0.0596 + 38 H -2.3262 -2.7894 -0.4561 H 1 LIG1 0.0596 + 39 H -2.7148 -2.5858 1.2279 H 1 LIG1 0.0596 + 40 H -1.8344 -0.3504 -0.7267 H 1 LIG1 0.0716 + 41 H -0.9035 -0.9588 0.6520 H 1 LIG1 0.0716 + 42 H -1.5755 4.1626 -1.2621 H 1 LIG1 0.1243 + 43 H -0.6160 5.2984 -0.3648 H 1 LIG1 0.1243 +@BOND + 1 42 21 1 + 2 40 20 1 + 3 38 19 1 + 4 21 43 1 + 5 21 12 1 + 6 35 16 1 + 7 18 19 1 + 8 18 17 1 + 9 19 20 1 + 10 19 39 1 + 11 20 41 1 + 12 20 15 1 + 13 13 12 1 + 14 13 14 2 + 15 36 17 1 + 16 12 11 1 + 17 17 16 1 + 18 17 37 1 + 19 16 15 1 + 20 16 34 1 + 21 15 14 1 + 22 15 33 1 + 23 14 9 1 + 24 11 32 1 + 25 11 10 1 + 26 9 10 2 + 27 9 8 1 + 28 10 31 1 + 29 29 8 1 + 30 8 5 1 + 31 8 30 1 + 32 26 4 1 + 33 5 4 ar + 34 5 6 ar + 35 4 3 ar + 36 27 6 1 + 37 6 7 ar + 38 3 25 1 + 39 3 2 ar + 40 22 1 1 + 41 7 2 ar + 42 7 28 1 + 43 24 1 1 + 44 2 1 1 + 45 1 23 1 diff --git a/physical_properties/microstates/microstate_issues/SAMPL8_12/microstate_analysis.ipynb b/physical_properties/microstates/microstate_issues/SAMPL8_12/microstate_analysis.ipynb new file mode 100644 index 0000000..de89d23 --- /dev/null +++ b/physical_properties/microstates/microstate_issues/SAMPL8_12/microstate_analysis.ipynb @@ -0,0 +1,114 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [], + "source": [ + "# Import required OpenEye modules\n", + "from openeye.oechem import * # For basic molecular operations and file I/O\n", + "from openeye.oedepict import * # For 2D depiction\n", + "from openeye.oeiupac import * # For IUPAC name generation\n", + "from openeye.oeomega import * # For 3D conformer generation\n", + "from openeye.oeshape import * # For shape analysis\n", + "from IPython.display import Image\n" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "mol2_file_path = \"/Users/aakankschitnandkeolyar/Desktop/SAMPL8/physical_properties/microstates/SAMPL8-12_micro003.mol2\"" + ] + }, + { + "cell_type": "code", + "execution_count": 11, + "metadata": {}, + "outputs": [], + "source": [ + "mol_3d = OEMol()\n", + "ifs = oemolistream(mol2_file_path)\n", + "OEReadMolecule(ifs, mol_3d)\n", + "ifs.close()" + ] + }, + { + "cell_type": "code", + "execution_count": 12, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Total charge of the molecule: 0\n" + ] + } + ], + "source": [ + "# total_charge = sum(atom.GetFormalCharge() for atom in mol_3d.GetAtoms())\n", + "# total_charge = OENetCharge(mol_3d)\n", + "print(f\"Total charge of the molecule: {OENetCharge(mol_3d)}\")" + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [ + { + "data": { + "image/png": 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", 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1 <0> 0.0000 + 13 H1 -1.5075 -1.7929 0.8097 H 1 <0> 0.0000 + 14 H2 -0.7273 -4.1251 0.9026 H 1 <0> 0.0000 + 15 H3 4.1207 -2.2422 -1.0895 H 1 <0> 0.0000 + 16 H4 4.8822 -4.5432 -0.9933 H 1 <0> 0.0000 + 17 H5 -0.0191 -0.0052 0.0084 H 1 <0> 0.0000 + 18 H6 1.0718 -5.8045 0.5367 H 1 <0> 0.0000 + 19 H7 3.9631 -6.9370 0.8071 H 1 <0> 0.0000 + 20 H8 2.6803 -7.4357 -0.3230 H 1 <0> 0.0000 + 21 H9 4.2463 -6.9253 -0.9512 H 1 <0> 0.0000 +@BOND + 1 1 2 ar + 2 1 5 ar + 3 2 7 ar + 4 3 4 ar + 5 3 8 ar + 6 4 9 ar + 7 5 10 ar + 8 6 7 ar + 9 6 9 ar + 10 7 8 ar + 11 8 10 ar + 12 9 11 1 + 13 10 12 1 + 14 1 13 1 + 15 2 14 1 + 16 3 15 1 + 17 4 16 1 + 18 5 17 1 + 19 6 18 1 + 20 11 19 1 + 21 11 20 1 + 22 11 21 1 diff --git a/physical_properties/pKa/macrostate_analysis/check_microstate_charges.ipynb b/physical_properties/pKa/macrostate_analysis/check_microstate_charges.ipynb new file mode 100644 index 0000000..43abecb --- /dev/null +++ b/physical_properties/pKa/macrostate_analysis/check_microstate_charges.ipynb @@ -0,0 +1,737 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "from functions_pKa_macrostate_analysis import getdataset\n", + "from pKa_macrostate_analysis_selected_transitions import load_submissions" + ] + }, + { + "cell_type": "code", + "execution_count": 9, + "metadata": {}, + "outputs": [], + "source": [ + "# Load Experimental Data \n", + "with open(EXPERIMENTAL_DATA_FILE_PATH, 'r') as f:\n", + " # experimental_data = pd.read_json(f, orient='index')\n", + " names = ('Molecule ID', 'pKa mean', 'pKa SEM')\n", + " experimental_data = pd.read_csv(f, names=names, skiprows=1)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "file_name: \n", + " pKa-3DS-1\n", + "\n", + "file_name: \n", + " pKa-RobertRaddi_AdaBoost\n", + "\n", + "file_name: \n", + " pKa-3DS-2\n", + "\n", + "file_name: \n", + " pKa-3DS-3\n", + "\n", + "file_name: \n", + " pKa_SabatinoRodriguezPaluch_uESE\n", + "\n", + "file_name: \n", + " pKa-RobertRaddi_DeepGP\n", + "\n", + "file_name: \n", + " pKa-ZhiyiWu-1\n", + "\n", + "file_name: \n", + " pKa-RobertRaddi_RF\n", + "\n", + "file_name: \n", + " PKA_ECRISM\n", + "\n", + "file_name: \n", + " pKa-RobertRaddi_XGBoost\n", + "\n", + "file_name: \n", + " pKa_Chemaxon\n", + "\n", + "file_name: \n", + " pKa_SabatinoRodriguezPaluch_uESE_extra\n", + "\n" + ] + } + ], + "source": [ + "# Load the data from the microstate pKa submissions\n", + "microstates_df = load_submissions(pKa_SUBMISSIONS_DIR_PATH,USER_MAP_FILE_PATH)" + ] + }, + { + "cell_type": "code", + "execution_count": 18, + "metadata": {}, + "outputs": [], + "source": [ + "# Compile into a Dataset of pKa values\n", + "test_microstates_df = microstates_df[0:1]\n", + "pKa_dt = getdataset(test_microstates_df, experimental_data, output_PATH_DIR)" + ] + }, + { + "cell_type": "code", + "execution_count": 15, + "metadata": {}, + 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ID tagtotal chargepKa meanpKa SEMpKa model uncertainty
Molecule ID
SAMPL8-1_micro000SAMPL8-1_extra00111.100.11.4
SAMPL8-1_micro000SAMPL8-1_extra00211.120.11.4
SAMPL8-1_micro000SAMPL8-1_micro00000.000.11.4
SAMPL8-1_micro000SAMPL8-1_micro007015.420.11.4
SAMPL8-1_micro000SAMPL8-1_micro010014.070.11.4
..................
SAMPL8-9_micro002SAMPL8-9_micro0021-10.600.11.4
SAMPL8-9_micro002SAMPL8-9_micro0041-0.110.11.4
SAMPL8-9_micro002SAMPL8-9_micro00000.000.11.4
SAMPL8-9_micro002SAMPL8-9_micro00302.200.11.4
SAMPL8-9_micro002SAMPL8-9_micro001-116.750.11.4
\n", + "

203 rows × 5 columns

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" + ], + "text/plain": [ + " ID tag total charge pKa mean pKa SEM \\\n", + "Molecule ID \n", + "SAMPL8-1_micro000 SAMPL8-1_extra001 1 1.10 0.1 \n", + "SAMPL8-1_micro000 SAMPL8-1_extra002 1 1.12 0.1 \n", + "SAMPL8-1_micro000 SAMPL8-1_micro000 0 0.00 0.1 \n", + "SAMPL8-1_micro000 SAMPL8-1_micro007 0 15.42 0.1 \n", + "SAMPL8-1_micro000 SAMPL8-1_micro010 0 14.07 0.1 \n", + "... ... ... ... ... \n", + "SAMPL8-9_micro002 SAMPL8-9_micro002 1 -10.60 0.1 \n", + "SAMPL8-9_micro002 SAMPL8-9_micro004 1 -0.11 0.1 \n", + "SAMPL8-9_micro002 SAMPL8-9_micro000 0 0.00 0.1 \n", + "SAMPL8-9_micro002 SAMPL8-9_micro003 0 2.20 0.1 \n", + "SAMPL8-9_micro002 SAMPL8-9_micro001 -1 16.75 0.1 \n", + "\n", + " pKa model uncertainty \n", + "Molecule ID \n", + "SAMPL8-1_micro000 1.4 \n", + "SAMPL8-1_micro000 1.4 \n", + "SAMPL8-1_micro000 1.4 \n", + "SAMPL8-1_micro000 1.4 \n", + "SAMPL8-1_micro000 1.4 \n", + "... ... \n", + "SAMPL8-9_micro002 1.4 \n", + "SAMPL8-9_micro002 1.4 \n", + "SAMPL8-9_micro002 1.4 \n", + "SAMPL8-9_micro002 1.4 \n", + "SAMPL8-9_micro002 1.4 \n", + "\n", + "[203 rows x 5 columns]" + ] + }, + "execution_count": 15, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "microstates_df[0].data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "sampl8_old", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.11.11" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv index 4a57fef..de548e6 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/Correlation_statistics.csv @@ -1,13 +1,13 @@ ,Submission,R-squared,Slope,Kendall Tau -0,pKa-3DS-1,0.5318524369412801,1.1208114543371857,0.3970862689350704 -1,pKa-RobertRaddi_AdaBoost,0.1550316764644531,0.26799469711032714,0.17582889428956655 -2,pKa-3DS-2,0.5105299890758485,1.2789669751264348,0.36496593430090596 -3,pKa-3DS-3,0.5135221256370863,1.0410442705333236,0.36794232259121196 -4,pKa_SabatinoRodriguezPaluch_uESE,0.41916740764351923,1.229059883138254,0.3161957034485938 -5,pKa-RobertRaddi_DeepGP,0.18049236671012672,0.29412414277212284,0.11334722573970524 -6,pKa-ZhiyiWu-1,0.41795503668692585,1.1287204241834146,0.315789993758673 -7,pKa-RobertRaddi_RF,0.07930785458324568,0.13677444155211263,0.07650285915262824 -8,PKA_ECRISM,0.5872854620820575,1.665426102465623,0.46545454545454534 -9,pKa-RobertRaddi_XGBoost,0.16707907680523892,0.30083035229834276,0.1745454545454545 -10,pKa_Chemaxon,0.21255844168996701,0.5048399910941945,0.31737774758356785 -11,pKa_SabatinoRodriguezPaluch_uESE_extra,0.5360847996974965,1.9534528771638489,0.4131689196318288 +0,pKa-RobertRaddi_AdaBoost_modified,0.1550316764644531,0.26799469711032714,0.17582889428956655 +1,pKa_SabatinoRodriguezPaluch_uESE_modified,0.41916740764351923,1.229059883138254,0.3161957034485938 +2,pKa-ZhiyiWu-1_modified,0.41795503668692585,1.1287204241834146,0.315789993758673 +3,pKa-3DS-1_modified,0.5318524369412801,1.1208114543371857,0.3970862689350704 +4,PKA_ECRISM_modified,0.5872854620820575,1.665426102465623,0.46545454545454534 +5,pKa-RobertRaddi_XGBoost_modified,0.16707907680523892,0.30083035229834276,0.1745454545454545 +6,pKa_SabatinoRodriguezPaluch_uESE_extra_modified,0.5360847996974965,1.9534528771638489,0.4131689196318288 +7,pKa_Chemaxon_modified,0.21255844168996701,0.5048399910941945,0.31737774758356785 +8,pKa-3DS-3_modified,0.5135221256370863,1.0410442705333236,0.36794232259121196 +9,pKa-3DS-2_modified,0.5105299890758485,1.2789669751264348,0.36496593430090596 +10,pKa-RobertRaddi_DeepGP_modified,0.18049236671012672,0.29412414277212284,0.11334722573970524 +11,pKa-RobertRaddi_RF_modified,0.07930785458324568,0.13677444155211263,0.07650285915262824 diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/PKA_ECRISM_modifiedCorr_plot.pdf b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Correlation_Plots/PKA_ECRISM_modifiedCorr_plot.pdf new file mode 100644 index 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b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Error_statistics.csv index 9a9cfe6..7e4f9de 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Error_statistics.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/Error_statistics.csv @@ -1,22 +1,22 @@ ,Molecule ID,Mean Error,Mean Absolute Error,Root Mean Squared Error -0,SAMPL8-1,1.9208333333332905,5.195833333333364,7.092943676640898 +0,SAMPL8-1,1.92083333333329,5.195833333333363,7.092943676640897 1,SAMPL8-2,1.2316666666665932,2.188333333333303,2.86637401606974 -2,SAMPL8-3,0.7249999999999299,1.391666666666639,1.7066048165875667 +2,SAMPL8-3,0.7249999999999299,1.391666666666639,1.7066048165875665 3,SAMPL8-4,-0.9116666666667368,2.8100000000000267,3.146993274010405 4,SAMPL8-5,-0.45333333333339887,2.053333333333337,2.512846990964634 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b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/macrostate_pKa_data.csv index 4009c94..abb5fd4 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/macrostate_pKa_data.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_all/macrostate_pKa_data.csv @@ -1,510 +1,510 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 -3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 -4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 -5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 -7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 -8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 -10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 -11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 -14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 -16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 -17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 -20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 -21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 -22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 -23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -24,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -25,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 -26,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 -27,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -28,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 -29,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 -30,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -31,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 -32,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 -33,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -34,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 -35,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 -36,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 -37,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -38,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -39,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 -40,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -41,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 -42,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -43,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 -44,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -45,pKa-3DS-1,COSMO-RS one pKa 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-55,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.299999999999928,7.71,2.410000000000072 -56,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,-1,13.799999999999898,6.98,6.819999999999897 -57,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-2,3.9999999999999325,7.27,3.270000000000067 -58,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-1,8.099999999999918,7.27,0.8299999999999184 -59,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.299999999999924,2.54,3.7599999999999243 -60,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.199999999999921,5.1,2.0999999999999215 -61,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,-1,5.199999999999928,6.58,1.3800000000000718 -62,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,-1,3.899999999999933,2.72,1.1799999999999327 -63,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,4.93,0.2699999999999285 -64,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.199999999999928,6.99,1.790000000000072 -65,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,4.93,2.8699999999999193 -66,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.799999999999919,6.99,0.8099999999999188 -67,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.600000000000044,4.93,7.530000000000044 -68,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.600000000000044,6.99,9.590000000000044 -69,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,2.54,2.459999999999929 -70,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,4.999999999999929,5.01,0.010000000000070841 -71,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.59999999999992,2.44,5.15999999999992 -72,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-21,-2,9.499999999999913,5.38,4.119999999999913 -73,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-21,-1,2.8999999999999364,5.38,2.4800000000000635 -74,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-22,-1,7.0999999999999215,3.36,3.7399999999999216 -75,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,2.65,5.349999999999918 -76,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,-1,7.999999999999918,9.02,1.0200000000000813 -77,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,2.65,0.949999999999934 -78,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-23,0,3.599999999999934,9.02,5.420000000000066 -79,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-2,-1,7.199999999999921,4.41,2.789999999999921 -80,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-3,-1,4.999999999999929,4.0,0.999999999999929 -81,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -82,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-5,-1,0.29999999999994564,3.92,3.6200000000000543 -83,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-5,0,13.999999999999897,3.92,10.079999999999897 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-94,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,-1,9.399999999999913,7.27,2.1299999999999137 -95,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,0,8.099999999999918,7.27,0.8299999999999184 -96,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-14,1,1.89999999999994,7.27,5.37000000000006 -97,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -98,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,-2,12.399999999999903,5.1,7.299999999999903 -99,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 -100,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-16,0,5.799999999999926,5.1,0.6999999999999265 -101,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-17,-1,11.599999999999905,6.58,5.019999999999905 -102,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-17,0,6.599999999999923,6.58,0.01999999999992319 -103,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-18,-1,11.299999999999907,2.72,8.579999999999906 -104,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-18,0,3.9999999999999325,2.72,1.2799999999999323 -105,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,-1,5.6999999999999265,4.93,0.7699999999999267 -106,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,-1,5.6999999999999265,6.99,1.2900000000000738 -107,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,0,4.999999999999929,4.93,0.06999999999992923 -108,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,0,4.999999999999929,6.99,1.9900000000000713 -109,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,1,1.7999999999999403,4.93,3.1300000000000594 -110,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-19,1,1.7999999999999403,6.99,5.19000000000006 -111,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,-1,2.0999999999999392,2.54,0.4400000000000608 -112,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,-1,2.0999999999999392,5.01,2.9100000000000605 -113,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-1,0,-3.0000000000000426,2.54,5.540000000000043 -114,pKa-3DS-2,COSMO-RS base pKa 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fit,QM+LEC,SAMPL8-4,0,0.6999999999999442,5.77,5.070000000000055 -135,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,-1,1.4999999999999414,3.92,2.4200000000000585 -136,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-5,0,-4.300000000000038,3.92,8.220000000000038 -137,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,-1,1.7999999999999403,4.17,2.3700000000000596 -138,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-6,0,1.89999999999994,4.17,2.27000000000006 -139,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,-1,12.099999999999904,6.63,5.469999999999904 -140,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-7,0,7.299999999999921,6.63,0.6699999999999209 -141,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -142,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,-1,12.399999999999903,6.08,6.319999999999903 -143,pKa-3DS-2,COSMO-RS base pKa fit,QM+LEC,SAMPL8-9,0,6.999999999999922,6.08,0.9199999999999218 -144,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-10,0,9.399999999999913,7.71,1.6899999999999133 -145,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,-1,14.999999999999893,6.98,8.019999999999893 -146,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,0,9.099999999999914,6.98,2.119999999999914 -147,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-12,1,3.3999999999999346,6.98,3.580000000000066 -148,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-2,14.099999999999897,7.27,6.829999999999897 -149,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,-1,10.29999999999991,7.27,3.0299999999999105 -150,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,0,9.199999999999914,7.27,1.9299999999999145 -151,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-14,1,4.199999999999932,7.27,3.070000000000068 -152,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-15,0,5.799999999999926,2.54,3.259999999999926 -153,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,-2,12.699999999999902,5.1,7.599999999999902 -154,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,-1,11.299999999999907,5.1,6.199999999999907 -155,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-16,0,7.39999999999992,5.1,2.2999999999999208 -156,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,-1,11.999999999999904,6.58,5.419999999999904 -157,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-17,0,7.899999999999919,6.58,1.3199999999999186 -158,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,-1,11.799999999999905,2.72,9.079999999999904 -159,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-18,0,5.899999999999926,2.72,3.1799999999999256 -160,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,4.93,2.369999999999921 -161,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,-1,7.299999999999921,6.99,0.30999999999992056 -162,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,4.93,1.7699999999999232 -163,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,0,6.699999999999923,6.99,0.2900000000000773 -164,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,4.93,0.8300000000000676 -165,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-19,1,4.099999999999932,6.99,2.890000000000068 -166,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,2.54,1.7599999999999314 -167,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,-1,4.299999999999931,5.01,0.7100000000000684 -168,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,2.54,2.340000000000054 -169,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-1,0,0.199999999999946,5.01,4.810000000000054 -170,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,-1,10.699999999999909,2.44,8.25999999999991 -171,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,0,5.3999999999999275,2.44,2.9599999999999276 -172,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-20,1,0.9999999999999432,2.44,1.4400000000000568 -173,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-2,13.499999999999899,5.38,8.119999999999898 -174,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,-1,9.199999999999914,5.38,3.819999999999914 -175,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,0,8.399999999999917,5.38,3.019999999999917 -176,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-21,1,3.599999999999934,5.38,1.780000000000066 -177,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,-1,12.9999999999999,3.36,9.639999999999901 -178,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,0,6.099999999999925,3.36,2.739999999999925 -179,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-22,1,-0.10000000000005294,3.36,3.460000000000053 -180,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,2.65,6.849999999999913 -181,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,-1,9.499999999999913,9.02,0.4799999999999134 -182,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,2.65,2.4499999999999287 -183,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-23,0,5.099999999999929,9.02,3.920000000000071 -184,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -185,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-2,7.999999999999918,4.0,3.9999999999999183 -186,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,-1,3.9999999999999325,4.0,6.750155989720952e-14 -187,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-3,0,-0.3000000000000522,4.0,4.300000000000052 -188,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,-1,4.199999999999932,5.77,1.5700000000000678 -189,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-4,0,3.1999999999999353,5.77,2.5700000000000642 -190,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,-1,3.899999999999933,3.92,0.020000000000067075 -191,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-5,0,-0.8000000000000504,3.92,4.72000000000005 -192,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,-1,4.199999999999932,4.17,0.02999999999993186 -193,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-6,0,4.099999999999932,4.17,0.07000000000006779 -194,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,-1,12.499999999999902,6.63,5.869999999999902 -195,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-7,0,8.499999999999917,6.63,1.8699999999999166 -196,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-8,0,4.099999999999932,2.78,1.3199999999999323 -197,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,-1,12.699999999999902,6.08,6.6199999999999015 -198,pKa-3DS-3,COSMO-RS pKa fit,QM+LEC,SAMPL8-9,0,8.299999999999917,6.08,2.219999999999917 -199,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-10,0,6.499999999999924,7.71,1.2100000000000763 -200,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-12,-1,14,6.98,7.02 -201,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-3,-9.20000000000002,7.27,16.47000000000002 -202,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-14,-1,15.099999999999893,7.27,7.8299999999998935 -203,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -204,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -205,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,-1,17.999999999999883,6.58,11.419999999999883 -206,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-17,0,5.199999999999928,6.58,1.3800000000000718 -207,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,-1,16.799999999999887,2.72,14.079999999999886 -208,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-18,0,1.599999999999941,2.72,1.1200000000000592 -209,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,4.93,7.069999999999904 -210,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,-1,11.999999999999904,6.99,5.009999999999904 -211,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,4.93,1.830000000000064 -212,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-19,0,3.0999999999999357,6.99,3.8900000000000645 -213,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,2.54,5.05999999999992 -214,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-1,-1,7.59999999999992,5.01,2.58999999999992 -215,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-20,0,1.1999999999999424,2.44,1.2400000000000575 -216,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-21,-1,17.199999999999886,5.38,11.819999999999887 -217,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-22,-1,17.499999999999886,3.36,14.139999999999887 -218,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,2.65,10.849999999999898 -219,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,-1,13.499999999999899,9.02,4.479999999999899 -220,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,2.65,0.5500000000000607 -221,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-23,0,2.0999999999999392,9.02,6.92000000000006 -222,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-2,-1,8.099999999999918,4.41,3.689999999999918 -223,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-3,-1,6.299999999999924,4.0,2.2999999999999243 -224,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,-1,11.099999999999907,5.77,5.329999999999908 -225,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-4,0,-8.000000000000025,5.77,13.770000000000024 -226,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,-1,7.59999999999992,3.92,3.67999999999992 -227,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.100000000000017,3.92,14.020000000000017 -228,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.799999999999926,4.17,1.6299999999999262 -229,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.3000000000000345,4.17,9.470000000000034 -230,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.799999999999915,6.63,2.1699999999999156 -231,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.59999999999993,2.78,1.8199999999999306 -232,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.899999999999926,6.08,0.18000000000007432 -233,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -234,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -235,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -236,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -237,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -238,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -239,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -240,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -241,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -242,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -243,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -258,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -259,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -260,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -261,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -267,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -268,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -269,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -270,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -271,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -272,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -273,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -274,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -275,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -276,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -277,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -278,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -279,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -280,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -281,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -282,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -283,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -284,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -285,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -286,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -287,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -288,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -289,pKa-ZhiyiWu-1,QM with linear 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-2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,0,8.499999999999917,6.98,1.519999999999916 -3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,1,2.699999999999937,6.98,4.280000000000063 -4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-2,13.599999999999898,7.27,6.329999999999899 -5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,0,8.599999999999916,7.27,1.3299999999999166 -7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,1,3.3999999999999346,7.27,3.870000000000065 -8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-2,12.099999999999904,5.1,6.999999999999904 -10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,-1,10.699999999999909,5.1,5.599999999999909 -11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,0,7.299999999999921,6.58,0.7199999999999207 -14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,0,5.199999999999928,2.72,2.479999999999928 -16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,4.93,1.7699999999999232 -17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,6.99,0.9900000000000748 -20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,4.93,1.530000000000065 -21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,1,3.3999999999999346,6.99,3.5900000000000656 -22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,2.54,1.0599999999999339 -23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -24,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -25,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,5.01,5.610000000000051 -26,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,-1,10.09999999999991,2.44,7.659999999999911 -27,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -28,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,1,0.199999999999946,2.44,2.240000000000054 -29,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-2,12.9999999999999,5.38,7.619999999999901 -30,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -31,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,0,7.799999999999919,5.38,2.419999999999919 -32,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,1,2.8999999999999364,5.38,2.4800000000000635 -33,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -34,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,0,5.499999999999927,3.36,2.1399999999999273 -35,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,1,-0.9000000000000501,3.36,4.2600000000000495 -36,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,2.65,6.249999999999915 -37,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -38,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -39,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,9.02,4.6200000000000685 -40,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -41,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-2,7.299999999999921,4.0,3.2999999999999208 -42,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -43,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,0,-1.1000000000000494,4.0,5.100000000000049 -44,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -45,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,0,2.399999999999938,5.77,3.3700000000000614 -46,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -47,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,0,-1.6000000000000476,3.92,5.5200000000000475 -48,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -49,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,0,3.3999999999999346,4.17,0.7700000000000653 -50,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -51,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,0,7.899999999999919,6.63,1.2699999999999187 -52,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -53,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -54,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,0,7.699999999999919,6.08,1.6199999999999193 -55,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -56,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -57,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.099999999999929,7.27,2.170000000000071 -58,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -59,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -60,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -61,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -62,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -63,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,4.93,4.269999999999914 -64,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -65,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -66,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,6.99,0.5900000000000762 -67,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,4.93,6.130000000000049 -68,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.200000000000049,6.99,8.19000000000005 -69,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -70,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -71,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -72,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 -73,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -74,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -75,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 -76,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -77,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -78,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 -79,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -80,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -81,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -82,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -83,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 -84,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -85,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 -86,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -87,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -88,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -89,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -90,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -91,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.599999999999905,7.27,4.329999999999906 -92,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -93,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -94,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -95,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -96,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.499999999999931,6.58,2.0800000000000693 -97,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -98,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.199999999999932,2.72,1.4799999999999316 -99,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,4.93,6.169999999999908 -100,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -101,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -102,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,6.99,6.290000000000056 -103,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,4.93,5.83000000000005 -104,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.9000000000000501,6.99,7.89000000000005 -105,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,2.54,1.559999999999932 -106,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -107,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -108,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.899999999999878,5.38,14.519999999999879 -109,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.29999999999989,5.38,10.919999999999892 -110,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -111,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -112,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,2.65,7.349999999999911 -113,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -114,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -115,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,9.02,5.720000000000065 -116,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -117,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.799999999999915,4.0,4.7999999999999154 -118,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -119,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -120,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,-5.3290705182007514e-14,5.77,5.770000000000053 -121,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -122,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.200000000000049,3.92,5.120000000000049 -123,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -124,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,1.9999999999999396,4.17,2.1700000000000603 -125,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -126,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.299999999999907,6.63,4.669999999999907 -127,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -128,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -129,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.499999999999931,6.08,1.5800000000000693 -130,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -131,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -132,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,0,4.899999999999929,6.98,2.080000000000071 -133,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,1,-5.0000000000000355,6.98,11.980000000000036 -134,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-3,20.799999999999873,7.27,13.529999999999873 -135,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-2,16.29999999999989,7.27,9.029999999999891 -136,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -137,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,0,5.3999999999999275,7.27,1.870000000000072 -138,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,1,-3.80000000000004,7.27,11.07000000000004 -139,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 -140,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 -141,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 -142,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-17,0,4.69999999999993,6.58,1.88000000000007 -143,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 -144,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-18,0,1.6999999999999407,2.72,1.0200000000000595 -145,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,4.93,2.069999999999922 -146,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 -147,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 -148,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,6.99,2.890000000000068 -149,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,4.93,7.130000000000045 -150,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,1,-2.2000000000000455,6.99,9.190000000000046 -151,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,2.54,2.0599999999999303 -152,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -153,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -154,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,5.01,7.510000000000044 -155,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 -156,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-3,20.399999999999874,5.38,15.019999999999875 -157,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-2,17.199999999999886,5.38,11.819999999999887 -158,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 -159,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,0,3.799999999999933,5.38,1.5800000000000667 -160,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,1,-5.500000000000034,5.38,10.880000000000035 -161,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 -162,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 -163,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,1,-7.700000000000026,3.36,11.060000000000025 -164,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,2.65,7.4499999999999105 -165,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 -166,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 -167,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,9.02,7.02000000000006 -168,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -169,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,-2,10.39999999999991,4.0,6.39999999999991 -170,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -171,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,0,-11.700000000000012,4.0,15.700000000000012 -172,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -173,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-4,0,0.09999999999994635,5.77,5.670000000000053 -174,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -175,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-5,0,-2.7000000000000437,3.92,6.620000000000044 -176,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -177,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-6,0,2.7999999999999368,4.17,1.3700000000000632 -178,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 -179,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-7,0,4.099999999999932,6.63,2.5300000000000678 -180,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -181,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 -182,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-9,0,5.599999999999927,6.08,0.48000000000007326 -183,pKa_Chemaxon,Chemaxon,Other,SAMPL8-10,0,5.099999999999929,7.71,2.6100000000000714 -184,pKa_Chemaxon,Chemaxon,Other,SAMPL8-12,0,5.199999999999928,6.98,1.7800000000000722 -185,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,-1,7.999999999999918,7.27,0.7299999999999187 -186,pKa_Chemaxon,Chemaxon,Other,SAMPL8-14,0,5.499999999999927,7.27,1.7700000000000724 -187,pKa_Chemaxon,Chemaxon,Other,SAMPL8-15,0,1.0999999999999428,2.54,1.4400000000000572 -188,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,-1,8.299999999999917,5.1,3.1999999999999176 -189,pKa_Chemaxon,Chemaxon,Other,SAMPL8-16,0,3.599999999999934,5.1,1.5000000000000657 -190,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,-1,10.899999999999908,6.58,4.319999999999908 -191,pKa_Chemaxon,Chemaxon,Other,SAMPL8-17,0,5.499999999999927,6.58,1.080000000000073 -192,pKa_Chemaxon,Chemaxon,Other,SAMPL8-18,0,0.9999999999999432,2.72,1.720000000000057 -193,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,-1,6.899999999999922,4.93,1.9699999999999225 -194,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,-1,6.899999999999922,6.99,0.09000000000007802 -195,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,0,4.69999999999993,4.93,0.2300000000000697 -196,pKa_Chemaxon,Chemaxon,Other,SAMPL8-19,0,4.69999999999993,6.99,2.29000000000007 -197,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,2.54,0.2599999999999367 -198,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,5.01,2.210000000000063 -199,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,-1,9.899999999999912,2.44,7.459999999999912 -200,pKa_Chemaxon,Chemaxon,Other,SAMPL8-20,0,0.8999999999999435,2.44,1.5400000000000564 -201,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,-1,6.7999999999999226,5.38,1.4199999999999227 -202,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,0,4.899999999999929,5.38,0.4800000000000706 -203,pKa_Chemaxon,Chemaxon,Other,SAMPL8-21,1,0.7999999999999439,5.38,4.580000000000056 -204,pKa_Chemaxon,Chemaxon,Other,SAMPL8-22,0,2.0999999999999392,3.36,1.2600000000000606 -205,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,-1,6.599999999999923,2.65,3.9499999999999234 -206,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,-1,6.599999999999923,9.02,2.4200000000000763 -207,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,0,2.499999999999938,2.65,0.15000000000006208 -208,pKa_Chemaxon,Chemaxon,Other,SAMPL8-23,0,2.499999999999938,9.02,6.520000000000062 -209,pKa_Chemaxon,Chemaxon,Other,SAMPL8-2,-1,2.499999999999938,4.41,1.9100000000000623 -210,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-3,-1.200000000000049,4.0,5.200000000000049 -211,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-2,7.0999999999999215,4.0,3.0999999999999215 -212,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-1,2.999999999999936,4.0,1.000000000000064 -213,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-2,10.699999999999909,5.77,4.929999999999909 -214,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-1,2.699999999999937,5.77,3.0700000000000625 -215,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,0,0.6999999999999442,5.77,5.070000000000055 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+246,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.399999999999878,5.38,14.019999999999879 +247,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 +248,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 +249,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,2.65,6.549999999999914 +250,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 +251,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 +252,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,9.02,4.920000000000067 +253,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 +254,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 +255,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 +256,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 +257,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.599999999999895,3.92,10.679999999999895 +258,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 +259,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.1999999999999,4.17,9.0299999999999 +260,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 +261,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 +262,pKa-RobertRaddi_DeepGP_modified,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/mean_abs_error_plot.pdf b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/mean_abs_error_plot.pdf index ed0eca2e4a160274789cbe98f3effc9946b9a4d0..dff1ada0cc147d6936cee63b7ab212406eafb35f 100644 GIT binary patch delta 22 dcmeyH|2KcbUSm!ZBSS+oQxhZe&Bu(*SpacB2sr=% delta 22 dcmeyH|2KcbUSm!pLlZ*-LsL`3&Bu(*Spaa<2rU2r diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/mean_error_plot.pdf b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/mean_error_plot.pdf index 17d0d7158d77cd1ab5c8cc024d26c16c8c32fb8a..24b10e275233355f020ae358bc452a10171637d6 100644 GIT binary patch delta 22 dcmeCq?#|v&Y{+S1WN2t+YGP!*xyF#61prrM28{p! delta 22 dcmeCq?#|v&Y{+S3Xkut!XliP>xyF#61prp~27v$o diff --git a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv index 1fc5c9e..0f4fe37 100644 --- a/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv +++ b/physical_properties/pKa/macrostate_analysis/popular_transitions_analysis/analysis_outputs_ranked/popular_transitions_pKa_data.csv @@ -1,145 +1,145 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,0,-0.6000000000000512,2.54,3.140000000000051 -1,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-1,-1,3.599999999999934,5.01,1.4100000000000659 -2,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-2,-1,3.899999999999933,4.41,0.5100000000000673 -3,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-3,-1,3.299999999999935,4.0,0.700000000000065 -4,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-4,-1,3.4999999999999343,5.77,2.2700000000000653 -5,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-5,-1,3.1999999999999353,3.92,0.7200000000000646 -6,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-6,-1,3.3999999999999346,4.17,0.7700000000000653 -7,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-7,-1,11.899999999999904,6.63,5.2699999999999045 -8,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-8,0,1.7999999999999403,2.78,0.9800000000000595 -9,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-9,-1,12.199999999999903,6.08,6.119999999999903 -10,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-10,0,8.299999999999917,7.71,0.5899999999999173 -11,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-12,-1,14.499999999999895,6.98,7.519999999999895 -12,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-14,-1,9.699999999999912,7.27,2.4299999999999127 -13,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-15,0,3.899999999999933,2.54,1.3599999999999328 -14,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-16,0,6.699999999999923,5.1,1.5999999999999233 -15,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-17,-1,11.499999999999906,6.58,4.919999999999906 -16,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-18,-1,11.199999999999907,2.72,8.479999999999906 -17,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,0,5.999999999999925,4.93,1.0699999999999257 -18,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-19,-1,6.699999999999923,6.99,0.2900000000000773 -19,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-20,0,4.69999999999993,2.44,2.25999999999993 -20,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-21,-1,8.599999999999916,5.38,3.2199999999999163 -21,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-22,-1,12.499999999999902,3.36,9.139999999999903 -22,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,0,4.399999999999931,2.65,1.7499999999999312 -23,pKa-3DS-1,COSMO-RS one pKa fit,QM+LEC,SAMPL8-23,-1,8.899999999999915,9.02,0.12000000000008448 -24,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,0,14.0,2.54,11.46 -25,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -26,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.299999999999907,4.41,6.889999999999906 -27,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.899999999999922,4.0,2.899999999999922 -28,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.399999999999938,5.77,3.3700000000000614 -29,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.399999999999931,3.92,0.47999999999993115 -30,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -31,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,4.999999999999929,6.63,1.630000000000071 -32,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.899999999999929,2.78,2.1199999999999295 -33,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.899999999999933,6.08,2.180000000000067 -34,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999914,7.71,1.489999999999914 -35,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.299999999999896,6.98,7.3199999999998955 -36,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.299999999999921,7.27,0.0299999999999212 -37,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,6.999999999999922,2.54,4.459999999999922 -38,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.599999999999916,5.1,3.4999999999999165 -39,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.199999999999932,6.58,2.3800000000000683 -40,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,4.999999999999929,2.72,2.2799999999999288 -41,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.399999999999924,4.93,1.4699999999999243 -42,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.199999999999914,6.99,2.209999999999914 -43,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.7999999999999226,2.44,4.359999999999923 -44,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999924,5.38,0.9199999999999244 -45,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.199999999999928,3.36,1.8399999999999284 -46,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.099999999999932,2.65,1.4499999999999322 -47,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.199999999999914,9.02,0.17999999999991445 -48,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,0,14.0,2.54,11.46 -49,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.099999999999932,5.01,0.9100000000000676 -50,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.099999999999925,4.41,1.689999999999925 -51,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.699999999999923,4.0,2.699999999999923 -52,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.499999999999924,5.77,0.729999999999924 -53,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.499999999999931,3.92,0.5799999999999308 -54,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,3.9999999999999325,4.17,0.17000000000006743 -55,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.39999999999989,6.63,9.76999999999989 -56,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.399999999999931,2.78,1.6199999999999313 -57,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.699999999999891,6.08,9.61999999999989 -58,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.599999999999927,7.71,2.110000000000073 -59,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.09999999999988,6.98,12.11999999999988 -60,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -61,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999931,2.54,1.7599999999999314 -62,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.69999999999993,5.1,0.40000000000006963 -63,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.299999999999903,6.58,5.719999999999903 -64,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.599999999999913,2.72,6.879999999999912 -65,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.6999999999999442,4.93,4.2300000000000555 -66,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.099999999999907,6.99,4.109999999999907 -67,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.3999999999999417,2.44,1.0400000000000582 -68,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.699999999999898,5.38,8.319999999999897 -69,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999897,3.36,10.539999999999898 -70,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.299999999999935,2.65,0.6499999999999351 -71,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,9.999999999999911,9.02,0.9799999999999116 -72,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,0,-2.5000000000000444,2.54,5.0400000000000444 -73,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-1,-1,4.59999999999993,5.01,0.4100000000000694 -74,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-2,-1,5.299999999999928,4.41,0.8899999999999277 -75,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-3,-1,4.199999999999932,4.0,0.1999999999999318 -76,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-4,-1,4.59999999999993,5.77,1.1700000000000692 -77,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-5,-1,5.099999999999929,3.92,1.1799999999999287 -78,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-6,-1,4.69999999999993,4.17,0.5299999999999301 -79,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-7,-1,14.999999999999893,6.63,8.369999999999894 -80,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-8,0,-0.40000000000005187,2.78,3.1800000000000517 -81,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-9,-1,14.299999999999896,6.08,8.219999999999896 -82,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-10,0,7.0999999999999215,7.71,0.6100000000000785 -83,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-12,-1,17.699999999999882,6.98,10.719999999999882 -84,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-14,-1,11.499999999999906,7.27,4.229999999999906 -85,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-15,0,1.3999999999999417,2.54,1.1400000000000583 -86,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-16,0,3.9999999999999325,5.1,1.1000000000000671 -87,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-17,-1,14.199999999999896,6.58,7.619999999999896 -88,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-18,-1,11.399999999999906,2.72,8.679999999999906 -89,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,0,4.099999999999932,4.93,0.8300000000000676 -90,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-19,-1,6.999999999999922,6.99,0.009999999999921627 -91,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-20,0,1.4999999999999414,2.44,0.9400000000000586 -92,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-21,-1,8.199999999999918,5.38,2.8199999999999177 -93,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-22,-1,14.699999999999894,3.36,11.339999999999895 -94,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,0,1.9999999999999396,2.65,0.6500000000000603 -95,PKA_ECRISM,EC-RISM,QM+LEC,SAMPL8-23,-1,10.09999999999991,9.02,1.0799999999999113 -96,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,0,14.0,2.54,11.46 -97,pKa_Chemaxon,Chemaxon,Other,SAMPL8-1,-1,2.7999999999999368,5.01,2.210000000000063 -98,pKa_Chemaxon,Chemaxon,Other,SAMPL8-2,-1,2.499999999999938,4.41,1.9100000000000623 -99,pKa_Chemaxon,Chemaxon,Other,SAMPL8-3,-1,2.999999999999936,4.0,1.000000000000064 -100,pKa_Chemaxon,Chemaxon,Other,SAMPL8-4,-1,2.699999999999937,5.77,3.0700000000000625 -101,pKa_Chemaxon,Chemaxon,Other,SAMPL8-5,-1,2.8999999999999364,3.92,1.0200000000000635 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ef6e765..2e2bf12 100644 --- a/physical_properties/pKa/macrostate_analysis/titration_curve_plots/macro_pKas_data.csv +++ b/physical_properties/pKa/macrostate_analysis/titration_curve_plots/macro_pKas_data.csv @@ -1,529 +1,510 @@ ,Submission,Method Name,Method Type,Molecule ID,Formal Charge,Predicted pKa,Experimental pKa,Absolute Error -0,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-10,0,8.389999999999501,7.71,0.6799999999995014 -1,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,-1,14.54999999999937,6.98,7.56999999999937 -2,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,0,8.539999999999498,6.98,1.5599999999994978 -3,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-12,1,2.7099999999996225,6.98,4.270000000000378 -4,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-2,13.62999999999939,7.27,6.35999999999939 -5,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,-1,9.739999999999473,7.27,2.469999999999473 -6,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,0,8.619999999999497,7.27,1.349999999999497 -7,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-14,1,3.489999999999606,7.27,3.7800000000003937 -8,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-15,0,3.989999999999595,2.54,1.4499999999995952 -9,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-2,12.17999999999942,5.1,7.079999999999421 -10,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,-1,10.76999999999945,5.1,5.669999999999451 -11,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-16,0,6.759999999999536,5.1,1.6599999999995365 -12,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,-1,11.529999999999434,6.58,4.949999999999434 -13,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-17,0,7.349999999999524,6.58,0.7699999999995235 -14,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,-1,11.26999999999944,2.72,8.54999999999944 -15,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-18,0,5.249999999999568,2.72,2.529999999999568 -16,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.739999999999537,4.93,1.8099999999995369 -17,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,-1,6.739999999999537,6.99,0.25000000000046363 -18,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,6.079999999999551,4.93,1.149999999999551 -19,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,0,6.079999999999551,6.99,0.9100000000004496 -20,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.4199999999996074,4.93,1.5100000000003924 -21,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-19,1,3.4199999999996074,6.99,3.570000000000393 -22,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.6599999999996022,2.54,1.1199999999996022 -23,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,-1,3.6599999999996022,5.01,1.3500000000003975 -24,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.5100000000003089,2.54,3.050000000000309 -25,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-1,0,-0.5100000000003089,5.01,5.520000000000309 -26,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.149999999999464,2.44,7.709999999999464 -27,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,-1,10.149999999999464,11.44,1.2900000000005356 -28,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.70999999999958,2.44,2.26999999999958 -29,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,0,4.70999999999958,11.44,6.73000000000042 -30,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.2699999999996745,2.44,2.1700000000003254 -31,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-20,1,0.2699999999996745,11.44,11.170000000000325 -32,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-2,13.069999999999402,5.38,7.689999999999402 -33,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,-1,8.599999999999497,5.38,3.219999999999497 -34,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,0,7.809999999999514,5.38,2.429999999999514 -35,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-21,1,2.9499999999996174,5.38,2.4300000000003825 -36,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,-1,12.529999999999413,3.36,9.169999999999414 -37,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,0,5.509999999999563,3.36,2.149999999999563 -38,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-22,1,-0.8700000000003012,3.36,4.230000000000301 -39,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.91999999999949,2.65,6.26999999999949 -40,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,-1,8.91999999999949,9.02,0.10000000000050946 -41,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.469999999999585,2.65,1.819999999999585 -42,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-23,0,4.469999999999585,9.02,4.550000000000415 -43,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-2,-1,3.9699999999995956,4.41,0.4400000000004045 -44,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-2,7.359999999999523,4.0,3.3599999999995234 -45,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,-1,3.3699999999996084,4.0,0.6300000000003916 -46,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-3,0,-1.0500000000002974,4.0,5.050000000000297 -47,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,-1,3.5099999999996054,5.77,2.260000000000394 -48,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-4,0,2.4799999999996274,5.77,3.290000000000372 -49,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,-1,3.209999999999612,3.92,0.7100000000003881 -50,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-5,0,-1.580000000000286,3.92,5.500000000000286 -51,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,-1,3.489999999999606,4.17,0.6800000000003941 -52,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-6,0,3.4699999999996063,4.17,0.7000000000003936 -53,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,-1,11.969999999999425,6.63,5.339999999999425 -54,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-7,0,7.929999999999511,6.63,1.2999999999995113 -55,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-8,0,1.8599999999996406,2.78,0.9200000000003592 -56,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,-1,12.20999999999942,6.08,6.12999999999942 -57,pKa-3DS-1,COSMO-RS one pKa fit,LFER,SAMPL8-9,0,7.709999999999516,6.08,1.6299999999995158 -58,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-10,0,5.339999999999566,7.71,2.3700000000004335 -59,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-12,-1,13.859999999999385,6.98,6.879999999999384 -60,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-2,4.089999999999593,7.27,3.1800000000004065 -61,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-14,-1,8.169999999999506,7.27,0.8999999999995065 -62,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-15,0,6.379999999999544,2.54,3.8399999999995442 -63,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-16,0,7.219999999999526,5.1,2.1199999999995267 -64,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-17,-1,5.229999999999569,6.58,1.3500000000004313 -65,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-18,-1,3.9799999999995954,2.72,1.2599999999995952 -66,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.249999999999568,4.93,0.31999999999956863 -67,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,-1,5.249999999999568,6.99,1.7400000000004319 -68,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.889999999999512,4.93,2.9599999999995124 -69,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,0,7.889999999999512,6.99,0.8999999999995119 -70,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.5500000000002654,4.93,7.480000000000265 -71,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-19,1,-2.5500000000002654,6.99,9.540000000000266 -72,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,5.089999999999572,2.54,2.5499999999995717 -73,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-1,-1,5.089999999999572,5.01,0.07999999999957197 -74,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.689999999999516,2.44,5.249999999999517 -75,pKa-RobertRaddi_AdaBoost,AdaBoost,QSPR/ML,SAMPL8-20,0,7.689999999999516,11.44,3.750000000000483 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-238,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-5,0,-10.010000000000106,3.92,13.930000000000106 -239,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,-1,5.889999999999555,4.17,1.7199999999995548 -240,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-6,0,-5.260000000000208,4.17,9.430000000000208 -241,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-7,0,8.819999999999492,6.63,2.1899999999994924 -242,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-8,0,4.609999999999582,2.78,1.8299999999995822 -243,pKa_SabatinoRodriguezPaluch_uESE,RFE-uESE,QM,SAMPL8-9,0,5.919999999999554,6.08,0.160000000000446 -244,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-10,0,9.199999999999484,7.71,1.4899999999994842 -245,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-12,-1,14.379999999999374,6.98,7.399999999999373 -246,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-2,5.119999999999571,7.27,2.1500000000004285 -247,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-14,-1,7.319999999999524,7.27,0.04999999999952465 -248,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-15,0,7.05999999999953,2.54,4.51999999999953 -249,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-16,0,8.669999999999495,5.1,3.569999999999496 -250,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-17,-1,4.289999999999589,6.58,2.2900000000004113 -251,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-18,-1,5.0099999999995735,2.72,2.2899999999995733 -252,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.229999999999484,4.93,4.299999999999484 -253,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,-1,9.229999999999484,6.99,2.2399999999994833 -254,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.479999999999542,4.93,1.5499999999995424 -255,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,0,6.479999999999542,6.99,0.5100000000004581 -256,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.1400000000002954,4.93,6.070000000000295 -257,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-19,1,-1.1400000000002954,6.99,8.130000000000296 -258,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.599999999999582,2.54,2.059999999999582 -259,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-1,-1,4.599999999999582,5.01,0.4100000000004176 -260,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.869999999999534,2.44,4.429999999999534 -261,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-20,0,6.869999999999534,11.44,4.570000000000466 -262,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-2,19.499999999999265,5.38,14.119999999999266 -263,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-21,-1,6.299999999999546,5.38,0.9199999999995461 -264,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-22,-1,5.229999999999569,3.36,1.869999999999569 -265,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.219999999999484,2.65,6.569999999999483 -266,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,-1,9.219999999999484,9.02,0.19999999999948415 -267,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.169999999999591,2.65,1.5199999999995915 -268,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-23,0,4.169999999999591,9.02,4.850000000000408 -269,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-2,-1,11.389999999999437,4.41,6.979999999999437 -270,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-3,-1,6.939999999999532,4.0,2.9399999999995323 -271,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-4,-1,2.4299999999996285,5.77,3.340000000000371 -272,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,-1,4.449999999999585,3.92,0.5299999999995855 -273,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-5,0,14.669999999999368,3.92,10.749999999999368 -274,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,-1,4.039999999999594,4.17,0.1300000000004058 -275,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-6,0,13.219999999999398,4.17,9.049999999999399 -276,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-7,-1,5.089999999999572,6.63,1.5400000000004281 -277,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-8,0,4.919999999999575,2.78,2.1399999999995756 -278,pKa-RobertRaddi_DeepGP,Deep Gaussian Process,QSPR/ML,SAMPL8-9,-1,3.959999999999596,6.08,2.1200000000004042 -279,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-10,0,5.669999999999559,7.71,2.0400000000004406 -280,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-12,-1,19.17999999999927,6.98,12.199999999999271 -281,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-2,11.659999999999432,7.27,4.389999999999432 -282,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-14,-1,11.529999999999434,7.27,4.259999999999435 -283,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-15,0,4.299999999999589,2.54,1.7599999999995886 -284,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-16,0,4.739999999999579,5.1,0.36000000000042043 -285,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,-1,12.379999999999416,6.58,5.799999999999416 -286,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-17,0,4.579999999999583,6.58,2.0000000000004174 -287,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,-1,9.629999999999475,2.72,6.909999999999474 -288,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-18,0,4.23999999999959,2.72,1.5199999999995897 -289,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.149999999999443,4.93,6.219999999999443 -290,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,-1,11.149999999999443,6.99,4.159999999999442 -291,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.7799999999996636,4.93,4.150000000000336 -292,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,0,0.7799999999996636,6.99,6.210000000000337 -293,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.8900000000003008,4.93,5.8200000000003005 -294,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-19,1,-0.8900000000003008,6.99,7.880000000000301 -295,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.149999999999592,2.54,1.6099999999995918 -296,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-1,-1,4.149999999999592,5.01,0.860000000000408 -297,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.4599999999996491,2.44,0.9800000000003508 -298,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-20,0,1.4599999999996491,11.44,9.98000000000035 -299,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-3,19.979999999999254,5.38,14.599999999999255 -300,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-2,16.32999999999933,5.38,10.949999999999331 -301,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-21,-1,13.749999999999387,5.38,8.369999999999386 -302,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-22,-1,13.899999999999384,3.36,10.539999999999385 -303,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,10.019999999999467,2.65,7.369999999999466 -304,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,-1,10.019999999999467,9.02,0.9999999999994671 -305,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.3099999999996097,2.65,0.6599999999996098 -306,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-23,0,3.3099999999996097,9.02,5.71000000000039 -307,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-2,-1,6.09999999999955,4.41,1.68999999999955 -308,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-2,8.88999999999949,4.0,4.889999999999491 -309,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-3,-1,6.779999999999536,4.0,2.7799999999995357 -310,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,-1,6.57999999999954,5.77,0.8099999999995404 -311,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-4,0,0.07999999999967855,5.77,5.690000000000321 -312,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,-1,4.519999999999584,3.92,0.599999999999584 -313,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-5,0,-1.160000000000295,3.92,5.080000000000295 -314,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,-1,4.019999999999595,4.17,0.15000000000040536 -315,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-6,0,2.0399999999996368,4.17,2.130000000000363 -316,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,-1,16.41999999999933,6.63,9.789999999999331 -317,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-7,0,11.389999999999437,6.63,4.759999999999438 -318,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-8,0,4.3999999999995865,2.78,1.6199999999995867 -319,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,-1,15.749999999999345,6.08,9.669999999999344 -320,pKa-ZhiyiWu-1,QM with linear fitting,QM,SAMPL8-9,0,4.559999999999583,6.08,1.520000000000417 -321,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-10,0,6.4599999999995426,7.71,1.2500000000004574 -322,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-12,-1,13.259999999999398,6.98,6.279999999999397 -323,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-2,4.089999999999593,7.27,3.1800000000004065 -324,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-14,-1,4.119999999999592,7.27,3.150000000000407 -325,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-15,0,5.589999999999561,2.54,3.049999999999561 -326,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-16,0,6.279999999999546,5.1,1.1799999999995467 -327,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-17,-1,4.579999999999583,6.58,2.0000000000004174 -328,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-18,-1,4.559999999999583,2.72,1.8399999999995829 -329,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.389999999999565,4.93,0.45999999999956565 -330,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,-1,5.389999999999565,6.99,1.6000000000004349 -331,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.919999999999554,4.93,0.9899999999995543 -332,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,0,5.919999999999554,6.99,1.0700000000004461 -333,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.2900000000002922,4.93,6.220000000000292 -334,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-19,1,-1.2900000000002922,6.99,8.280000000000292 -335,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.669999999999581,2.54,2.1299999999995807 -336,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-1,-1,4.669999999999581,5.01,0.3400000000004191 -337,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-20,0,7.769999999999515,2.44,5.329999999999515 -338,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-20,0,7.769999999999515,11.44,3.670000000000485 -339,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-2,10.009999999999467,5.38,4.629999999999467 -340,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-21,-1,2.449999999999628,5.38,2.930000000000372 -341,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-22,-1,7.829999999999513,3.36,4.469999999999514 -342,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,-1,5.529999999999562,2.65,2.8799999999995625 -343,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,-1,5.529999999999562,9.02,3.490000000000437 -344,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,0,1.7399999999996432,2.65,0.9100000000003567 -345,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-23,0,1.7399999999996432,9.02,7.280000000000356 -346,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-2,-1,4.899999999999576,4.41,0.48999999999957566 -347,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-3,-1,4.749999999999579,4.0,0.749999999999579 -348,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-4,-1,3.379999999999608,5.77,2.3900000000003914 -349,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-5,-1,0.29999999999967386,3.92,3.620000000000326 -350,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-5,0,9.559999999999476,3.92,5.6399999999994765 -351,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-6,-1,-0.010000000000319531,4.17,4.1800000000003195 -352,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-6,0,13.949999999999383,4.17,9.779999999999383 -353,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-7,-1,7.629999999999518,6.63,0.9999999999995177 -354,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-8,0,4.059999999999594,2.78,1.279999999999594 -355,pKa-RobertRaddi_RF,Random Forest,QSPR/ML,SAMPL8-9,-1,7.99999999999951,6.08,1.9199999999995097 -356,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-10,0,7.189999999999527,7.71,0.520000000000473 -357,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,-1,17.789999999999303,6.98,10.809999999999302 -358,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,0,4.9599999999995745,6.98,2.020000000000426 -359,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-12,1,-4.940000000000214,6.98,11.920000000000215 -360,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-3,20.809999999999235,7.27,13.539999999999235 -361,PKA_ECRISM,EC_RISM,QM+LEC,SAMPL8-14,-2,16.37999999999933,7.27,9.109999999999332 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