I noticed Chem.FindMolChiralCenters is finding one or two chiral centers in the
bicyclo systems below which I believe do not have any chiral centers.
import rdkit
print(rdkit.__version__)
m1 = Chem.MolFromSmiles("NC12CC(C2)C1") # bicyclo[1.1.1]pentan-1-amine
m2 = Chem.MolFromSmiles("N1(CC2)CCC2CC1") # quinuclidine
m3 = Chem.MolFromSmiles("C1(C2)CCC2CC1") # bicyclo[2.2.1]heptane
print(Chem.FindMolChiralCenters(m1,includeUnassigned=True,useLegacyImplementation=False))
print(Chem.FindMolChiralCenters(m2,includeUnassigned=True,useLegacyImplementation=False))
print(Chem.FindMolChiralCenters(m3,includeUnassigned=True,useLegacyImplementation=False))
2021.03.4
[(1, '?'), (3, '?')]
[(0, '?'), (5, '?')]
[(0, '?')]
[(0, '?')]
Sean Murphy
Takeda San Diego
Medicinal Chemistry
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