Add bayer macrocycle datasets#120
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jthorton
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Apr 15, 2026
jthorton
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| brd4: ["protein","bfe"] | ||
| ftase: ["protein", "cofactor", "bfe"] |
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should this have the ross tags as well or are they just for the sets we ran as part of the industry benchmarks?
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have two tags, ross and industry_benchmarks
jthorton
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| off_mols = toolkit.Molecule.from_file( | ||
| input_path.as_posix(), allow_undefined_stereo=True | ||
| ) |
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If this generally works better, can we reduce the number of scripts and switch to this method of loading the ligands cc @jaclark5 ?
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That's fine with me. charge_freesolv.py exists mostly because it processes several individual sdf files. I think this does pretty much the same thing as charge_mnsol.py
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