def test_transform(self):
a = CoulombMatrix()
a.fit([METHANE])
expected_results = numpy.array([[
36.8581052, 5.49459021, 5.49462885, 5.4945, 5.49031286, 5.49459021,
0.5, 0.56071947, 0.56071656, 0.56064037, 5.49462885, 0.56071947,
0.5, 0.56071752, 0.56064089, 5.4945, 0.56071656, 0.56071752, 0.5,
0.56063783, 5.49031286, 0.56064037, 0.56064089, 0.56063783, 0.5
]])
try:
numpy.testing.assert_array_almost_equal(a.transform([METHANE]),
expected_results)
except AssertionError as e:
self.fail(e)
def test_small_to_large_transform_drop_values(self):
a = CoulombMatrix(drop_values=True)
a.fit([METHANE])
a.transform(ALL_DATA)
self.assertEqual(a.transform(ALL_DATA).shape, (3, 25))
def test_small_to_large_transform(self):
a = CoulombMatrix()
a.fit([METHANE])
with self.assertRaises(ValueError):
a.transform(ALL_DATA)
def test_fit(self):
a = CoulombMatrix()
a.fit(ALL_DATA)
self.assertEqual(a._max_size, 49)