def test_axis_symmetry_number_allyl(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().from_smiles('[CH2]C=C')])
molecule = spc.get_resonance_hybrid()
self.assertEqual(calculate_axis_symmetry_number(molecule), 1)
def test_axis_symmetry_oxygen_singlet(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on O=O
"""
molecule = Molecule().from_smiles('O=O')
self.assertEqual(calculate_axis_symmetry_number(molecule), 1)
def test_axis_symmetry_number7(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on C=C=C=[N]
"""
molecule = Molecule().from_smiles('C=C=C=[N]')
self.assertEqual(calculate_axis_symmetry_number(molecule), 2)
def test_axis_symmetry_number3(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on C=C=[C]C(C)(C)[C]=C=C
"""
molecule = Molecule().from_smiles('C=C=[C]C(C)(C)[C]=C=C')
self.assertEqual(calculate_axis_symmetry_number(molecule), 4)
def test_axis_symmetry_number1(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on CC(C)=C=C(CC)CC
"""
molecule = Molecule().from_smiles('CC(C)=C=C(CC)CC')
self.assertEqual(calculate_axis_symmetry_number(molecule), 2)
def test_axis_symmetry_number_12_hexadienyl(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on C=C=CCCC
"""
molecule = Molecule().from_smiles('C=C=CCCC')
self.assertEqual(calculate_axis_symmetry_number(molecule), 1)
def test_axis_symmetry_number_butatrienyl(self):
"""
Test the Molecule.calculate_axis_symmetry_number() on C=C=C=[CH]
"""
molecule = Molecule().from_smiles('C=C=C=[CH]')
self.assertEqual(calculate_axis_symmetry_number(molecule), 1)