Пример #1
0
 def testSSSR(self):
     """
     Check the graph's Smallest Set of Smallest Rings function
     """
     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)