def test_cyclic_symmetry_number_s1(self): """ Test the Molecule.calculate_cyclic_symmetry_number() on [CH]1CCC1CC1CC1 """ molecule = Molecule().from_smiles('[CH]1CCC1CC1CC1') symmetry_number = calculate_cyclic_symmetry_number(molecule) self.assertEqual(symmetry_number, 1)
def test_cyclic_symmetry_number_di_methyl_cyclo_butane(self): """ Test the Molecule.calculate_cyclic_symmetry_number() on CC1CC(C)C1 """ molecule = Molecule().from_smiles('CC1CC(C)C1') symmetry_number = calculate_cyclic_symmetry_number(molecule) self.assertEqual(symmetry_number, 4)
def test_cyclic_symmetry_number_cyclohexan_tri_one(self): """ Test the Molecule.calculate_cyclic_symmetry_number() on C1CCC(=O)C(=O)C1=O """ molecule = Molecule().from_smiles('C1CCC(=O)C(=O)C1=O') symmetry_number = calculate_cyclic_symmetry_number(molecule) self.assertEqual(symmetry_number, 2)