def testBondSymmetryNumberAcetylene(self): """ Test the Molecule.calculateBondSymmetryNumber() on C#C """ molecule = Molecule().fromSMILES('C#C') symmetryNumber = 1 for atom1 in molecule.atoms: for atom2 in atom1.bonds: if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetryNumber, 2)
def testBondSymmetryNumberAllyl(self): """ Test the Molecule.calculateBondSymmetryNumber() on [CH2]C=C """ spc = Species(molecule=[Molecule().fromSMILES('[CH2]C=C')]) molecule = spc.getResonanceHybrid() symmetryNumber = 1 for atom1 in molecule.atoms: for atom2 in atom1.bonds: if molecule.atoms.index(atom1) < molecule.atoms.index(atom2): symmetryNumber *= calculateBondSymmetryNumber(molecule, atom1, atom2) self.assertEqual(symmetryNumber, 1)