def testAxisSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumberAllyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on [CH2]C=C
"""
spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')])
molecule = spc.getResonanceHybrid()
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber3(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=[C]C(C)(C)[C]=C=C
"""
molecule = Molecule().fromSMILES('C=C=[C]C(C)(C)[C]=C=C')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 4)
def testAxisSymmetryNumber1(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on CC(C)=C=C(CC)CC
"""
molecule = Molecule().fromSMILES('CC(C)=C=C(CC)CC')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
def testAxisSymmetryNumber12Hexadienyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=CCCC
"""
molecule = Molecule().fromSMILES('C=C=CCCC')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumberButatrienyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C=[CH]
"""
molecule = Molecule().fromSMILES('C=C=C=[CH]')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber12Butadienyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on CC=C=[C]
"""
molecule = Molecule().fromSMILES("CC=C=[C]")
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryOxygenSinglet(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on O=O
"""
molecule = Molecule().fromSMILES('O=O')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber5(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on CC=C=C=O
"""
molecule = Molecule().fromSMILES('CC=C=C=O')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber3(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=[C]C(C)(C)[C]=C=C
"""
molecule = Molecule().fromSMILES('C=C=[C]C(C)(C)[C]=C=C')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 4)
def testAxisSymmetryNumber1(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on CC(C)=C=C(CC)CC
"""
molecule = Molecule().fromSMILES('CC(C)=C=C(CC)CC')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
def testAxisSymmetryNumber12Hexadienyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=CCCC
"""
molecule = Molecule().fromSMILES('C=C=CCCC')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumberButatrienyl(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C=[CH]
"""
molecule = Molecule().fromSMILES('C=C=C=[CH]')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber2(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C(C(C(C(C=C=C)=C=C)=C=C)=C=C)
"""
molecule = Molecule().fromSMILES("C=C=C(C(C(C(C=C=C)=C=C)=C=C)=C=C)")
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
def testAxisSymmetryNumber5(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on CC=C=C=O
"""
molecule = Molecule().fromSMILES('CC=C=C=O')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumber7(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C=[N]
"""
molecule = Molecule().fromSMILES('C=C=C=[N]')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
def testAxisSymmetryNumber7(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C=[N]
"""
molecule = Molecule().fromSMILES('C=C=C=[N]')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
def testAxisSymmetryOxygenSinglet(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on O=O
"""
molecule = Molecule().fromSMILES('O=O')
self.assertEqual(calculateAxisSymmetryNumber(molecule), 1)
def testAxisSymmetryNumberButatriene(self):
"""
Test the Molecule.calculateAxisSymmetryNumber() on C=C=C=C
"""
molecule = Molecule().fromSMILES("C=C=C=C")
self.assertEqual(calculateAxisSymmetryNumber(molecule), 2)
