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)