Dear colleagues, I have a sulfoxide molecule (ligand of 1A9U from the PDB, the SDF is attached). The geometry at the sulfur is not planar. When I tried to get a smiles with stereo data using
AllChem.AssignAtomChiralTagsFromStructure(mol) Chem.MolToSmiles(mol, isomericSmiles=True) it does not output the chirality at the sulfur. Can I force it to output the chirality? Thank you. Ling
1a9u.sdf
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