def test_foundBond(self): smi = FOUNDBOND_SMI sm = SmallMol(smi) isbond_0_N = sm.foundBondBetween('idx 0', 'element N') isbond_0_1_single = sm.foundBondBetween('idx 0', 'idx 1', bondtype=1) isbond_0_1_double, _ = sm.foundBondBetween('idx 0', 'idx 1', bondtype=2) self.assertFalse(isbond_0_N, 'Bond between atom 0 and any nitrogens should not be present') self.assertFalse(isbond_0_1_single, 'Bond between atom 0 1 should not be single') self.assertTrue(isbond_0_1_double, 'Bond between atom 0 1 should be double')
def test_foundBond(self): smi = FOUNDBOND_SMI sm = SmallMol(smi) isbond_0_N = sm.foundBondBetween("idx 0", "element N") isbond_0_1_single = sm.foundBondBetween("idx 0", "idx 1", bondtype=1) isbond_0_1_double, _ = sm.foundBondBetween("idx 0", "idx 1", bondtype=2) self.assertFalse( isbond_0_N, "Bond between atom 0 and any nitrogens should not be present") self.assertFalse(isbond_0_1_single, "Bond between atom 0 1 should not be single") self.assertTrue(isbond_0_1_double, "Bond between atom 0 1 should be double")