def charge_gasteiger_h(atom: Atom) -> float:
"""Gasteiger partial charge for implicit hydrogens (float).
"""
if not atom.HasProp('_GasteigerHCharge'):
mol = atom.GetOwningMol()
AllChem.ComputeGasteigerCharges(mol)
return atom.GetDoubleProp('_GasteigerHCharge')
def is_hbond_donor(atom: Atom) -> int:
"""If the atom is a hydrogen bond donor (0 or 1).
"""
if not atom.HasProp('_Feature_Donor'):
mol = atom.GetOwningMol()
_ChemicalFeatureGenerator().assign_features(mol)
return atom.GetIntProp('_Feature_Donor')
def stereochemistry(atom: Atom) -> str:
"""CIP sterochemistry label (string).
"""
mol = atom.GetOwningMol()
if not mol.HasProp('_CIPLabelsAssigned'):
rdCIPLabeler.AssignCIPLabels(mol)
mol.SetProp('_CIPLabelsAssigned', '1')
return atom.GetProp('_CIPCode') if atom.HasProp('_CIPCode') else ''