class BuilderTest(unittest.TestCase):
def setUp(self):
self.builder = MolBuilder()
def test_builder1(self):
result = self.builder.build_smiles("CCCO")
self.assertIsInstance(result, Molecule)
self.assertNotEqual(result.atoms, [])
atomO = [atom for atom in result.atoms if atom.symbol == "O"][0]
atomC1 = atomO.connected[0]
self.assertEqual(atomC1.symbol, "C")
self.assertEqual(len(atomC1.connected), 2)
atomC2 = [atom for atom in atomC1.connected if atom != atomO][0]
self.assertEqual(atomC2.symbol, "C")
self.assertEqual(len(atomC2.connected), 2)
atomC3 = [atom for atom in atomC2.connected if atom != atomC1][0]
self.assertEqual(atomC3.symbol, "C")
self.assertEqual(len(atomC3.connected), 1)
def test_builder2(self):
result = self.builder.build_smiles("CC(=O)C")
self.assertIsInstance(result, Molecule)
self.assertNotEqual(result.atoms, [])
atomO = [atom for atom in result.atoms if atom.symbol == "O"][0]
atomC1 = atomO.connected[0]
self.assertEqual(atomC1.symbol, "C")
self.assertEqual(len(atomC1.connected), 3)
other_C_atoms = [atom for atom in atomC1.connected if atom.symbol != "O"]
for atomC in other_C_atoms:
self.assertEqual(atomC.symbol, "C")
self.assertEqual(len(atomC.connected), 1)
def setUp(self):
self.builder = MolBuilder()
