Restraining protein-ligand distance (residue-wise or atom-wise) #177
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arogozhnikov
YoavShamir5
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Hi, Incredible work with Chai-1! I have two related queries:
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Answered by
arogozhnikov
Dec 14, 2024
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From syntax perspective, format works like this: that said, model was not trained to deal with atom-level restraints, so this syntax is future-looking And it's all here https://github.com/chaidiscovery/chai-lab/blob/main/chai_lab/data/parsing/restraints.py |
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From syntax perspective, format works like this:
res_idx for atom:
K123@CBres_idx for ligand:
@C2that said, model was not trained to deal with atom-level restraints, so this syntax is future-looking
And it's all here https://github.com/chaidiscovery/chai-lab/blob/main/chai_lab/data/parsing/restraints.py