search

dauparas / LigandMPNN

MIT License
238 stars 47 forks source link

If fixed_residues_multi is supplied, the list of detectef fixed residues is wrong #8

Open oteri opened 9 months ago

oteri commented 9 months ago

Hello, thank you for the hard work you have been doing. I think I spotted a bug at this line: https://github.com/dauparas/LigandMPNN/blob/b16141460dd3d30b5ae093528fbf8eb2aaa11cf4/run.py#L98

I think, after the files is loaded, the list of residues must be split like it is done at line 100.

This is how I fixed the bug ( don't know if it is right, though):

        with open(args.fixed_residues_multi, "r") as fh:
            fixed_residues_multi = json.load(fh)
            fixed_residues_multi = { pdb:fixed_residues.split() for pdb,fixed_residues in fixed_residues_multi.items() }

Thank you again