def testAtomSymmetryNumber(self):
testSet = [
['C', 12],
['[CH3]', 6],
['CC', 9],
['CCC', 18],
['CC(C)C', 81],
]
failMessage = ''
for SMILES, symmetry in testSet:
molecule = Molecule().fromSMILES(SMILES)
molecule.makeHydrogensExplicit()
symmetryNumber = 1
for atom in molecule.atoms:
if not molecule.isAtomInCycle(atom):
symmetryNumber *= molecule.calculateAtomSymmetryNumber(atom)
if symmetryNumber != symmetry:
failMessage += 'Expected symmetry number of %i for %s, got %i\n' % (symmetry, SMILES, symmetryNumber)
self.assertEqual(failMessage, '', failMessage)
