[Rdkit-discuss] problem with AssignAtomChiralTagsFromStructure

Hi all, I have an issue to correctly assign chirality through RDkit so I have the following isomers around a phosphorus atom: smiles = 'CCOP(C)(=O)SCC[NH+](C(C)C)C(C)C' m = Chem.MolFromSmiles(vx_smiles) mh = Chem.AddHs(m) m_s = Chem.MolToSmiles(Chem.MolFromSmiles(smiles),isomericSmiles=True) Ch

Re: [Rdkit-discuss] problem with AssignAtomChiralTagsFromStructure

Hello Per, Apparently the default for FindMolChiralCenters is that only explicitly specified chiral centers are output. Try the following. Chem.FindMolChiralCenters(mh, includeUnassigned=True) As for AssignAtomChiralTagsFromStructure , I think it detects chirality from 3D structures. You need at