def testSymmetryNumber(self):
"""Overall symmetry number"""
test_set = [('CC', 18), # ethane
('C=C=[C]C(C)(C)[C]=C=C', 'Who knows?'),
('C(=CC(c1ccccc1)C([CH]CCCCCC)C=Cc1ccccc1)[CH]CCCCCC', 1),
('[OH]', 1),#hydroxyl radical
('O=O', 2),#molecular oxygen
('[C]#[C]', 2),#C2
('[H][H]', 2),#H2
('C#C', 2),#acetylene
('C#CC#C', 2),#1,3-butadiyne
('C', 12),#methane
('C=O', 2),#formaldehyde
('[CH3]', 6),#methyl radical
('O', 2),#water
('C=C',4),#ethylene
('C1=C=C=1', '6?')#cyclic, cumulenic C3 species
]
fail_message = ''
for smile,should_be in test_set:
molecule = Molecule().fromSMILES(smile)
molecule.makeHydrogensExplicit()
symmetryNumber = molecule.calculateSymmetryNumber()
if symmetryNumber!=should_be:
fail_message+="Got total symmetry number of %s for %s (expected %s)\n"%(symmetryNumber,smile,should_be)
self.assertEqual(fail_message,'',fail_message)
