Input file formatting (PDB/PDBQT)

[mscockatiel]

Hello,
I am currently having issues conducting experimentation using the scripts you provide in the tutorial. Specifically, the tutorial 4 "fragment to lead" is not working. I didn't change the tutorial script other than the input file names and locations. I believe that the issue is regarding my input files, as it runs without error when using the files given in the tutorial. I have compared the tutorial files and my files, and can't understand what is missing. I made sure that the spacing within the files were the same. The error I get is included below. I could email you the pdb and pdbqt files I am trying to use as well if that would be helpful.

Thank you in advance!

[lenhsherr]

Can you attach the pdbqt file in the issues? Also, you need to remove the hydrogen for both of pdb and pdbqt file to work.

[mscockatiel]

Yes, I believe that there are no hydrogens in either of my files.

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On Wed, Nov 18, 2020 at 5:24 PM Haotian Li ***@***.***> wrote: Can you attach the pdbqt file in the issues? Also, you need to remove the hydrogen for both of pdb and pdbqt file to work. — You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub <#19 (comment)>, or unsubscribe <https://github.com/notifications/unsubscribe-auth/ARAJYZYIUK3LKDATYUOAJ4TSQRCRHANCNFSM4T2RGXHQ> .