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Change SMILES to Mol in input arguments of read_pdbqt

Open DrrDom opened this issue 1 year ago • 0 comments

This will help to avoid the issue with missing Hs in input template mol, which are stripped during Chem.MolFromSmiles operation. so a user will be able to construct a molecules as needed.

DrrDom avatar Oct 31 '22 09:10 DrrDom