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)
Chem.FindMolChiralCenters(mh)
# returns none
None
#
Chem.AssignAtomChiralTagsFromStructure(vxm_h)
None
How to resolve this - I am just starting to use RDkit and it is seems very
promissing
Thanks
--
With kind regards
Per
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