def test_bond_symmetry_number_acetylene(self):
"""
Test the Molecule.calculate_bond_symmetry_number() on C#C
"""
molecule = Molecule().from_smiles('C#C')
symmetry_number = 1
for atom1 in molecule.atoms:
for atom2 in list(atom1.bonds):
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetry_number *= calculate_bond_symmetry_number(
molecule, atom1, atom2)
self.assertEqual(symmetry_number, 2)
def test_bond_symmetry_number_allyl(self):
"""
Test the Molecule.calculate_bond_symmetry_number() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().from_smiles('[CH2]C=C')])
molecule = spc.get_resonance_hybrid()
symmetry_number = 1
for atom1 in molecule.atoms:
for atom2 in atom1.bonds:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetry_number *= calculate_bond_symmetry_number(
molecule, atom1, atom2)
self.assertEqual(symmetry_number, 1)