def testNumStereoCenters(self):
m = Chem.MolFromSmiles('CC(F)(Cl)[C@H](Cl)Br')
self.assertEqual(rdMD.CalcNumAtomStereoCenters(m), 2)
self.assertEqual(rdMD.CalcNumUnspecifiedAtomStereoCenters(m), 1)
# Tests from Berend Huisman:
for (smiles, expected) in (
("C", 0),
("c1ccccc1", 0),
("CC(Cl)Br", 1),
("CCC(C)C(Cl)Br", 2),
("CCC(C(Cl)Br)C(F)I", 3),
("[H][C@](F)(I)C(CC)C(Cl)Br", 3),
("[H][C@](F)(I)[C@@]([H])(CC)C(Cl)Br", 3),
):
mol = Chem.MolFromSmiles(smiles)
actual = len(Chem.FindMolChiralCenters(mol,
includeUnassigned=True))
self.assertEqual(rdMD.CalcNumAtomStereoCenters(mol), expected)
for (smiles, expected) in (
("C", 0),
("c1ccccc1", 0),
("CC(Cl)Br", 1),
("CCC(C)C(Cl)Br", 2),
("CCC(C(Cl)Br)C(F)I", 3),
("[H][C@](F)(I)C(CC)C(Cl)Br", 2),
("[H][C@](F)(I)[C@@]([H])(CC)C(Cl)Br", 1),
):
mol = Chem.MolFromSmiles(smiles)
actual = sum(
1
for x in Chem.FindMolChiralCenters(mol, includeUnassigned=True)
if x[1] == '?')
self.assertEqual(actual, expected)
self.assertEqual(rdMD.CalcNumUnspecifiedAtomStereoCenters(mol),
expected)
def getStereoCenters(mol):
return rdMolDescriptors.CalcNumAtomStereoCenters(mol)