On 19 May 2011 12:17, Greg Landrum <[email protected]> wrote: > 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.
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