code: def pymatgen_mol(self):
          
          sp = []
          coords = []
          for atom in ob.OBMolAtomIter(self._obmol):
              sp.append(atom.GetAtomicNum())
              coords.append([atom.GetX(), atom.GetY(), atom.GetZ()])
          return Molecule(sp, coords)
docs: Returns pymatgen Molecule object.