On Mon, Dec 19, 2016 at 1:00 AM, Paolo Tosco <paolo.to...@unito.it> wrote:
>
> It looks like allHsExplicit=True prevents SMILES chirality specifications
> from being output:
>
In [8]: m = Chem.MolFromSmiles('C[C@H](F)(Cl)')
In [9]: Chem.MolToSmiles(m,isomericSmiles=True,allHsExplicit=True)
Out[9]: '[CH3][CH]([F])[Cl]'
Ouch! Yeah, that's a bug.
https://github.com/rdkit/rdkit/issues/1219
-greg
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