Feat: add ligand prep and pdb clean primitives#65
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…onding API endpoints
…rimitives and expand documentation for the same
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| mol = Chem.AddHs(mol) | ||
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| log_progress('ligand_prep', 50, 'generating 3D coordinates with ETKDGv3') | ||
| params = AllChem.ETKDG() # type: ignore |
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Seems like you are not using the latest ETKDG version in line 79. In the log progress comment, you have mentioned v3.
riya-singh28
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Apr 10, 2026
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Description
Added ligand prep and pdb clean primitives
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Checklist
lint.shand ensure that it passes (Use./lint.sh --fixto fix formatting issues automatically)