def testRotorNumberHard(self): """Count the number of internal rotors in a tricky case""" test_set = [('CC', 1), # start with something simple: H3C---CH3 ('CC#CC', 1) # now lengthen that middle bond: H3C-C#C-CH3 ] fail_message = '' for smile,should_be in test_set: molecule = Molecule(SMILES=smile) rotorNumber = molecule.countInternalRotors() if rotorNumber!=should_be: fail_message+="Got rotor number of %s for %s (expected %s)\n"%(rotorNumber,smile,should_be) self.assertEqual(fail_message,'',fail_message)
def testRotorNumber(self): """Count the number of internal rotors""" # http://cactus.nci.nih.gov/chemical/structure/C1CCCC1C/image test_set = [('CC', 1), ('CCC', 2), ('CC(C)(C)C', 4), ('C1CCCC1C',1), ('C=C',0) ] fail_message = '' for smile,should_be in test_set: molecule = Molecule(SMILES=smile) rotorNumber = molecule.countInternalRotors() if rotorNumber!=should_be: fail_message+="Got rotor number of %s for %s (expected %s)\n"%(rotorNumber,smile,should_be) self.assertEqual(fail_message,'',fail_message)