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")
