def CalculateNumberStereocenters(mol):
"""
#################################################################
----> nSTERO
#################################################################
"""
return Chem.CalcNumAtomStereoCenters(mol)
def _getChiralScore(self, mol, includeAbsentChiralities=True):
chiral_count = Chem.CalcNumAtomStereoCenters(mol)
if chiral_count > max(self.chiral_scores.keys()):
chiral_count = max(self.chiral_scores.keys())
elif chiral_count < 0:
raise Exception("Compound can't have negative chiral count")
if includeAbsentChiralities:
return sum(c[0] if k == chiral_count else c[1] for k, c in self.chiral_scores.items())
else:
return self.chiral_scores[chiral_count][0]
def CalculateNumStereocenters(mol):
"""
the number of stereo centers
--->nStereo
:param mol: molecular
:type mol: rdkit.Chem.rdchem.Mol
:return: the number of stereo centers
:rtype: int
"""
return Chem.CalcNumAtomStereoCenters(mol)
