def _get_xyz(cls, atom: Chem.Atom) -> Tuple[float]: if atom.HasProp('_x'): return (atom.GetDoubleProp('_x'), atom.GetDoubleProp('_y'), atom.GetDoubleProp('_z')) else: return ()
def _get_atom_descriptors(self, atom: Chem.Atom) -> dict: return { 'name': self._get_pdb_atomname(atom), 'rtype': atom.GetProp('_rType'), 'mtype': ' X ', 'partial': atom.GetDoubleProp('_GasteigerCharge') }
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')