def test_look_for_group(self): self.atomN.add_connected(self.atomC3) self.atomC3.add_connected(self.atomC2) self.atomC2.add_connected(self.atomC1, 2) result = molecule_splitter._look_for_group( "CH2=CH", [self.atomC1, self.atomC2, self.atomC3, self.atomN], {"C": [0, 1, 2], "N": 3} ) expected = [[0, 1]] self.assertEqual(result, expected) result = molecule_splitter._look_for_group( "CH2NH2", [self.atomC1, self.atomC2, self.atomC3, self.atomN], {"C": [0, 1, 2], "N": 3} ) expected = [[2, 3]] self.assertEqual(result, expected)
def test_look_for_group(self): self.atomN.add_connected(self.atomC3) self.atomC3.add_connected(self.atomC2) self.atomC2.add_connected(self.atomC1, 2) result = molecule_splitter._look_for_group( "CH2=CH", [self.atomC1, self.atomC2, self.atomC3, self.atomN], { "C": [0, 1, 2], "N": 3 }) expected = [[0, 1]] self.assertEqual(result, expected) result = molecule_splitter._look_for_group( "CH2NH2", [self.atomC1, self.atomC2, self.atomC3, self.atomN], { "C": [0, 1, 2], "N": 3 }) expected = [[2, 3]] self.assertEqual(result, expected)
def test_look_for_group1(self): self.atomC1.add_connected(self.atomC2) self.atomC1.add_connected(self.atomC3) self.atomC1.add_connected(self.atomN) self.atomC1.add_connected(self.atomO) result = molecule_splitter._look_for_group( "CH0", [self.atomC1, self.atomC2, self.atomC3, self.atomN], {"C": [0, 1, 2], "N": 3} ) expected = [[0]] self.assertEqual(result, expected)
def test_look_for_group1(self): self.atomC1.add_connected(self.atomC2) self.atomC1.add_connected(self.atomC3) self.atomC1.add_connected(self.atomN) self.atomC1.add_connected(self.atomO) result = molecule_splitter._look_for_group( "CH0", [self.atomC1, self.atomC2, self.atomC3, self.atomN], { "C": [0, 1, 2], "N": 3 }) expected = [[0]] self.assertEqual(result, expected)