def testIsInCycle(self):
# ethane
molecule = Molecule().fromSMILES('CC')
for atom in molecule.atoms:
self.assertFalse(molecule.isAtomInCycle(atom))
for atom1 in molecule.bonds:
for atom2 in molecule.bonds[atom1]:
self.assertFalse(molecule.isBondInCycle(atom1, atom2))
# cyclohexane
molecule = Molecule().fromInChI('InChI=1/C6H12/c1-2-4-6-5-3-1/h1-6H2')
for atom in molecule.atoms:
if atom.isHydrogen():
self.assertFalse(molecule.isAtomInCycle(atom))
elif atom.isCarbon():
self.assertTrue(molecule.isAtomInCycle(atom))
for atom1 in molecule.bonds:
for atom2 in molecule.bonds[atom1]:
if atom1.isCarbon() and atom2.isCarbon():
self.assertTrue(molecule.isBondInCycle(atom1, atom2))
else:
self.assertFalse(molecule.isBondInCycle(atom1, atom2))
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)
