def testAxisSymmetryNumber(self):
"""Axis symmetry number"""
test_set = [('C=C=C', 2), # ethane
('C=C=C=C', 2),
('C=C=C=[CH]', 2), # =C-H is straight
('C=C=[C]', 2),
('CC=C=[C]', 1),
('C=C=CC(CC)', 1),
('CC(C)=C=C(CC)CC', 2),
('C=C=C(C(C(C(C=C=C)=C=C)=C=C)=C=C)', 2),
('C=C=[C]C(C)(C)[C]=C=C', 1),
('C=C=C=O', 2),
('CC=C=C=O', 1),
('C=C=C=N', 1), # =N-H is bent
('C=C=C=[N]', 2)
]
# http://cactus.nci.nih.gov/chemical/structure/C=C=C(C(C(C(C=C=C)=C=C)=C=C)=C=C)/image
fail_message = ''
for smile,should_be in test_set:
molecule = Molecule().fromSMILES(smile)
molecule.makeHydrogensExplicit()
symmetryNumber = molecule.calculateAxisSymmetryNumber()
if symmetryNumber!=should_be:
fail_message+="Got axis symmetry number of %s for %s (expected %s)\n"%(symmetryNumber,smile,should_be)
self.assertEqual(fail_message,'',fail_message)
