def test_unknown(self): a = Connectivity(add_unknown=True) expected_results = numpy.array([[1, 4, 0], [2, 3, 4], [25, 15, 9]]) a.fit([METHANE]) self.assertTrue((a.transform(ALL_DATA) == expected_results).all())
def test_tfidf(self): a = Connectivity(do_tfidf=True) expected = numpy.array([[0., 0., 0., 0.], [0., 0., 0., 1.62186043], [0., 0., 5.49306144, 1.62186043]]) a.fit(ALL_DATA) try: m = a.transform(ALL_DATA) numpy.testing.assert_array_almost_equal(m, expected) except AssertionError as e: self.fail(e)
def test_fit_atom_separated(self): a = Connectivity(depth=1) a.fit([METHANE2]) self.assertEqual(a._base_chains, set([('C', ), ('H', )])) self.assertTrue((a.transform([METHANE2]) == numpy.array([[1, 4]])).all())
def test_transform_before_fit(self): a = Connectivity() with self.assertRaises(ValueError): a.transform(ALL_DATA)
def test_large_to_small_transform(self): a = Connectivity() a.fit([BIG]) self.assertTrue((a.transform(ALL_DATA) == ALL_ATOM).all())
def test_small_to_large_transform(self): a = Connectivity() a.fit([METHANE]) self.assertTrue((a.transform(ALL_DATA) == ALL_ATOM[:, :2]).all())
def test_transform(self): a = Connectivity() a.fit(ALL_DATA) self.assertTrue((a.transform(ALL_DATA) == ALL_ATOM).all())