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))
