def testSSSR(self):
"""
Test the Molecule.getSmallestSetOfSmallestRings() method with a complex
polycyclic molecule.
"""
molecule = Molecule()
molecule.fromSMILES('C(CC1C(C(CCCCCCCC)C1c1ccccc1)c1ccccc1)CCCCCC')
#http://cactus.nci.nih.gov/chemical/structure/C(CC1C(C(CCCCCCCC)C1c1ccccc1)c1ccccc1)CCCCCC/image
sssr = molecule.getSmallestSetOfSmallestRings()
self.assertEqual( len(sssr), 3)
def testSSSR(self):
"""
Test the Molecule.getSmallestSetOfSmallestRings() method with a complex
polycyclic molecule.
"""
molecule = Molecule()
molecule.fromSMILES('C(CC1C(C(CCCCCCCC)C1c1ccccc1)c1ccccc1)CCCCCC')
#http://cactus.nci.nih.gov/chemical/structure/C(CC1C(C(CCCCCCCC)C1c1ccccc1)c1ccccc1)CCCCCC/image
sssr = molecule.getSmallestSetOfSmallestRings()
self.assertEqual(len(sssr), 3)
def testCombineTwoRingsIntoSubMolecule(self):
# create testing molecule
smiles1 = 'C1CCC2CCCCC2C1'
mol1 = Molecule().fromSMILES(smiles1)
# get two SSSRs
SSSR = mol1.getSmallestSetOfSmallestRings()
ring1 = SSSR[0]
ring2 = SSSR[1]
# combine two rings into submolecule
submol, _ = combineTwoRingsIntoSubMolecule(ring1, ring2)
self.assertEqual(len(submol.atoms), 10)
bonds = []
for atom in submol.atoms:
for bondAtom, bond in atom.edges.iteritems():
if bond not in bonds:
bonds.append(bond)
self.assertEqual(len(bonds), 11)
def testCombineTwoRingsIntoSubMolecule(self):
# create testing molecule
smiles1 = 'C1CCC2CCCCC2C1'
mol1 = Molecule().fromSMILES(smiles1)
# get two SSSRs
SSSR = mol1.getSmallestSetOfSmallestRings()
ring1 = SSSR[0]
ring2 = SSSR[1]
# combine two rings into submolecule
submol, _ = combineTwoRingsIntoSubMolecule(ring1, ring2)
self.assertEqual(len(submol.atoms), 10)
bonds = []
for atom in submol.atoms:
for bondAtom, bond in atom.edges.iteritems():
if bond not in bonds:
bonds.append(bond)
self.assertEqual(len(bonds), 11)
