def testGetSymmetryNumber(self): """ Test that the symmetry number getter works properly """ mol = Molecule().fromSMILES('C') self.assertEquals(12, mol.getSymmetryNumber()) empty = Molecule() self.assertEquals(1, empty.getSymmetryNumber())
def testSpeciesSymmetryNumberIsNotMoleculeSymmetryNumber(self): """ Tests that the species symmetry number can be different from the molecule symmetry number This molecule's resonance isomer hybrid should return more symmetry than the base molecule object. """ molecule = Molecule().fromSMILES('C[CH]C=CC') species = Species(molecule=[molecule]) self.assertEqual(molecule.getSymmetryNumber() * 2, species.getSymmetryNumber())