def testBondSymmetryNumber(self):
testSet = [
['CC', 2],
['CCC', 1],
['CCCC', 2],
['C=C', 2],
['C#C', 2],
]
failMessage = ''
for SMILES, symmetry in testSet:
molecule = Molecule().fromSMILES(SMILES)
molecule.makeHydrogensExplicit()
symmetryNumber = 1
for atom1 in molecule.bonds:
for atom2 in molecule.bonds[atom1]:
if molecule.atoms.index(atom1) < molecule.atoms.index(atom2):
symmetryNumber *= molecule.calculateBondSymmetryNumber(atom1, atom2)
if symmetryNumber != symmetry:
failMessage += 'Expected symmetry number of %i for %s, got %i\n' % (symmetry, SMILES, symmetryNumber)
self.assertEqual(failMessage, '', failMessage)
