def test_get_labels_bond_order(self): a = Connectivity(depth=3, use_bond_order=True) X = a.fit_transform([METHANE]) labels = a.get_labels() self.assertEqual(X.shape[1], len(labels)) expected = ('H-C-1_C-H-1', ) self.assertEqual(labels, expected)
def test_get_labels_unknown(self): a = Connectivity(depth=2, add_unknown=True) X = a.fit_transform([METHANE]) labels = a.get_labels() self.assertEqual(X.shape[1], len(labels)) expected = ('C-H', UNKNOWN) self.assertEqual(labels, expected)
def test_get_labels_coordination(self): a = Connectivity(depth=1, use_coordination=True) X = a.fit_transform([METHANE]) labels = a.get_labels() self.assertEqual(X.shape[1], len(labels)) expected = ('C4', 'H1') self.assertEqual(labels, expected)
def test_get_labels(self): a = Connectivity(depth=2) X = a.fit_transform([METHANE]) labels = a.get_labels() self.assertEqual(X.shape[1], len(labels)) expected = ('C-H', ) self.assertEqual(labels, expected)