Hi Daniel,
this is some oddity that happens with molecules constructed from InChIs.
CalcNumAtomStereoCenters() returns sensible results if you call it on the
molecules constructed from SMILES:
In [24]: mol_list2 = [Chem.MolFromSmiles(Chem.MolToSmiles(mol,True)) for
mol in mol_list]
In [25]:
Hi All,
I have a list of compounds (InChi strings) that I need to filter.
Basically I need to identify which molecules are missing stereo information.
I came across the "CalcNumUnspecifiedAtomStereoCenters" which sounded
exactly like what I needed, but unfortunately all it does it return 0s,
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