def test_split(self): self.atomN.add_connected(self.atomC3) self.atomC3.add_connected(self.atomC2) self.atomC2.add_connected(self.atomC1, 2) mol = stub_mol([self.atomC1, self.atomC2, self.atomC3, self.atomN]) result = molecule_splitter.split(mol) expected = {"CH2=CH": 1, "CH2NH2": 1} self.assertEqual(result, expected)
def test_split1(self): # construct propan-2-ole self.atomC1.add_connected(self.atomO) self.atomC1.add_connected(self.atomC2) self.atomC1.add_connected(self.atomC3) mol = stub_mol([self.atomC1, self.atomC2, self.atomC3, self.atomO]) result = molecule_splitter.split(mol) expected = {"CH3": 2, "CH": 1, "OH": 1} self.assertEqual(result, expected)
def test_split2(self): # construct cyclobutane atomC = Atom("C") atomC.add_connected(self.atomC1) self.atomC1.add_connected(self.atomC2) self.atomC2.add_connected(self.atomC3) self.atomC3.add_connected(atomC) mol = stub_mol([self.atomC1, atomC, self.atomC2, self.atomC3]) result = molecule_splitter.split(mol) expected = {"CH2": 4} self.assertEqual(result, expected)