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)