def test_fit(self):
a = BagOfBonds()
a.fit([METHANE])
expected_results = {
('C', 'H'): 4,
('H', 'H'): 6,
}
self.assertEqual(a._bag_sizes, expected_results)
def test_fit(self):
a = BagOfBonds()
a.fit([METHANE])
expected_results = (
(('C', 'H'), 4),
(('H', 'H'), 6),
)
self.assertEqual(a._bag_sizes, expected_results)
def test_get_labels(self):
a = BagOfBonds()
X = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(X.shape[1], len(labels))
expected = (
'C-H_0', 'C-H_1', 'C-H_2', 'C-H_3',
'H-H_0', 'H-H_1', 'H-H_2',
'H-H_3', 'H-H_4', 'H-H_5',
)
self.assertEqual(labels, expected)
def test_transform(self):
a = BagOfBonds()
a.fit([METHANE])
expected_results = numpy.array([[
5.49462885, 5.49459021, 5.4945, 5.49031286, 0.56071947, 0.56071752,
0.56071656, 0.56064089, 0.56064037, 0.56063783
]])
try:
numpy.testing.assert_array_almost_equal(a.transform([METHANE]),
expected_results)
except AssertionError as e:
self.fail(e)
def test_large_to_small_transform(self):
a = BagOfBonds()
a.fit([BIG])
expected_results = numpy.array([[0.0] * 300 + [
5.494628848219048, 5.494590213211275, 5.494499999706413,
5.49031286145183
] + [0.0] * 596 + [
0.5607194714171738, 0.5607175240809282, 0.5607165613824526,
0.5606408892793993, 0.5606403708987712, 0.560637829974531
] + [0.0] * 270])
try:
numpy.testing.assert_array_almost_equal(a.transform([METHANE]),
expected_results)
except AssertionError as e:
self.fail(e)
def test_fit_multi_mol(self):
a = BagOfBonds()
a.fit(ALL_DATA)
expected_results = {
('H', 'O'): 60,
('C', 'H'): 375,
('H', 'N'): 75,
('C', 'C'): 300,
('H', 'H'): 105,
('O', 'O'): 6,
('C', 'N'): 125,
('N', 'O'): 20,
('C', 'O'): 100,
('N', 'N'): 10,
}
self.assertEqual(a._bag_sizes, expected_results)
def test_fit_multi_mol(self):
a = BagOfBonds()
a.fit(ALL_DATA)
expected_results = (
(('C', 'C'), 300),
(('C', 'H'), 375),
(('C', 'N'), 125),
(('C', 'O'), 100),
(('H', 'H'), 105),
(('H', 'N'), 75),
(('H', 'O'), 60),
(('N', 'N'), 10),
(('N', 'O'), 20),
(('O', 'O'), 6),
)
self.assertEqual(a._bag_sizes, expected_results)
def test_transform_before_fit(self):
a = BagOfBonds()
with self.assertRaises(ValueError):
a.transform(ALL_DATA)
def test_small_to_large_transform_drop_values(self):
a = BagOfBonds(drop_values=True)
a.fit([METHANE])
self.assertEqual(a.transform(ALL_DATA).shape, (3, 10))
def test_small_to_large_transform(self):
a = BagOfBonds()
a.fit([METHANE])
with self.assertRaises(ValueError):
a.transform(ALL_DATA)