Exemplo n.º 1
0
 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)
Exemplo n.º 2
0
 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)
Exemplo n.º 3
0
 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)