On Thu, May 19, 2011 at 12:27 PM, JP <[email protected]> wrote:
> Any ideas how to calculate the number of chiral centres in a molecule?
>
> Is there a function for that? (ideally without overly complex SMARTS pattern)
indeed:
>>> mol = Chem.MolFromSmiles('[C@H](Cl)(F)Br')
>>> FindMolChiralCenters(mol)
[(0, 'R')]
>>> mol = Chem.MolFromSmiles('[C@@H](Cl)(F)Br')
>>> FindMolChiralCenters(mol)
[(0, 'S')]
>>> FindMolChiralCenters(Chem.MolFromSmiles('CCC'))
[]
Note that the current version doesn't include unspecified chiral
centers; that's in the C++ but hasn't been made available in the
python yet... it's coming.
-greg
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