FindMolChiralCenters(mol,
force=True,
includeUnassigned=False)
| source code
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>>> from rdkit import Chem
>>> 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'))
[]
By default unassigned stereo centers are not reported:
>>> mol = Chem.MolFromSmiles('C[C@H](F)C(F)(Cl)Br')
>>> FindMolChiralCenters(mol,force=True)
[(1, 'S')]
but this can be changed:
>>> FindMolChiralCenters(mol,force=True,includeUnassigned=True)
[(1, 'S'), (3, '?')]
The handling of unassigned stereocenters for dependent stereochemistry is not correct:
>>> Chem.FindMolChiralCenters(Chem.MolFromSmiles('C1CC(C)C(C)C(C)C1'),includeUnassigned=True)
[(2, '?'), (6, '?')]
>>> Chem.FindMolChiralCenters(Chem.MolFromSmiles('C1C[C@H](C)C(C)[C@H](C)C1'),includeUnassigned=True)
[(2, 'S'), (4, '?'), (6, 'R')]
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