Python Atom.GetDoubleProp示例

示例#1

 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 ()

示例#2

文件： _rdkit_convert.py 项目： AspirinCode/rdkit_to_params

 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')
     }

示例#3

文件： atomFeatures.py 项目： Andy-Wilkinson/ChemMLToolkit

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')