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)