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Ghecom parsing fix #74

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@dkondin-ccdc dkondin-ccdc commented Feb 25, 2025

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dlowe-data-chem and others added 30 commits February 27, 2024 13:07
@dlowe-data-chem
updated to v106 NO_JIRA
9ba02b0
@dlowe-data-chem
Update instructions.txt NO_JIRA
6752ec7
@dlowe-data-chem
added missing yaml file plus formatting changes NO_JIRA
8b918c2
@dlowe-data-chem
Add environment.yaml file NO_JIRA
ea331cf
@dlowe-data-chem
removed tabs from files NO_JIRA
dcec3e4
@dlowe-data-chem
confirming yaml file NO_JIRA
45827c2
@dlowe-data-chem
updated setup.py NO_JIRA
3ae1dc9
@dlowe-data-chem
updated instructions NO_JIRA
9f9e7b2
@dlowe-data-chem
updated environment.yaml NO_JIRA
a780d10
@dlowe-data-chem
Updated environment.yaml file NO_JIRA
6fc5795 
Reduced the number of direct dependencies to improve performance
@dlowe-data-chem
Update environment.yaml
c76114f
@ijbruno
Remove requirement for tensorflow - gets installed with CSD Python AP…
400a4b2 
…I if required NO_JIRA
@ijbruno
Adjust test for available multiprocessors so it includes full range N…
ee1ab0d 
…O_JIRA
@ijbruno
Retain results of Ghecom and interin MOL2 file DBT-1540
bbce40e
@ijbruno
Control retention of intermediate files via command line option. DBT-…
bb40389 
…1540
@ijbruno
Document retention of intermediate files via command line option. DBT…
d1d9b39 
…-1540
@ijbruno
Remove unnecessary JSON data items and adjust resource URL. DBT-1541
f6fad98
@ijbruno
Output author residue IDs in hotspots JSON file rather than sequence …
1dad0b1 
…IDs. DBT-1541
@ijbruno
Remove writing of protein to MOL2 file; deemed unecessary and address…
02b81a0 
…es problems described in DBT-1591.
@jasonccole
fix deprecation issue (NO_JIRA)
9fe01a9
@jasonccole
Fix deprecation issues and warnings (NO_JIRA)
1e52495
@ijbruno
Remove redundant option to retain MOL2 file following fix to workarou…
9a33f3e 
…nd DBT-1591.
@ijbruno
Use categorical labels to annotate residues and integer scores. DBT-1538
40c1ee1
@jasonccole
add code to write out pymol labels for surface hotspots (NO_JIRA)
6ba605f
@jasonccole
Merge branch 'biochemgraph_feedback' into add_surface_hotspots_to_pym…
0b7167f 
…ol_output (NO_JIRA)
@ijbruno
Merge pull request #1 from ccdc-opensource/add_surface_hotspots_to_py…
b7faa22 
…mol_output

Add surface hotspots to pymol output
@jasonccole
run with Ghecom on windows if available (NO_JIRA)
2601b31
@jasonccole
tidy up a little (NO_JIRA)
a0f8e21
@jasonccole
New API has a differnt SWIG so bindings have changed (NO_JIRA)
88c2e7b
@jasonccole
Merge pull request #2 from ccdc-opensource/windows_ghecom
68e2199 
run with Ghecom on windows if available (NO_JIRA)
jasonccole and others added 12 commits November 8, 2024 14:11
@jasonccole
Merge pull request #3 from ccdc-opensource/bcg_support_latest_api
778ac13 
New API has a differnt SWIG so bindings have changed (NO_JIRA)
@jasonccole
Merge branch 'master' into biochemgraph_feedback (NO_JIRA)
b2c30bc
@ijbruno
Give Ghecom output file a name based on PDB ID if known NO_JIRA
b5b4b73
@ijbruno
Adjust labels used for annotation of residues DBT-1538
40e6068
@ijbruno
Update contact information and instructions for this version NO_JIRA
644713d
@ijbruno
Merge branch 'master' into v106_EBI
ec75193
@ijbruno
Merge pull request #4 from ccdc-opensource/v106_EBI
66c1525 
Merge v106_EBI into Master
@ijbruno
Merge pull request #5 from ccdc-opensource/biochemgraph_feedback
9d2b3f6 
Addressing feedback on BioChemGraph features provided by EBI.
@ijbruno
Update version numbers, contact details and instructions DBT-1630
fdc386d 
Have removed any installation instructions that may now be outdated.
@ijbruno
Update instructions in README file DBT-1535
3e419f2 
Installation instructions that may be outdated have been removed.
@ijbruno
Merge pull request #7 from ccdc-opensource/update_version
c0e6f1b 
Update version, contact details and instructions
@dkondin-ccdc
Fixed ghecom results parsing NO_JIRA
358cb17
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4 participants

@dkondin-ccdc @dlowe-data-chem @ijbruno @jasonccole