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)
def test_fit_transform(self):
a = Connectivity()
self.assertTrue((a.fit_transform(ALL_DATA) == ALL_ATOM).all())
