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)
