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 _is_count_valid(self, atom: Chem.Atom) -> bool:
"""
Some atoms are not to be counted as they will be deleted.
:param atom:
:return:
"""
if atom.HasProp('DELETE'):
return False
elif atom.HasProp('_ori_i') and atom.GetIntProp('_ori_i') == -1:
return False
else:
return True