Loading deepchem/feat/molecule_featurizers/one_hot_featurizer.py +6 −5 Original line number Diff line number Diff line Loading @@ -17,6 +17,7 @@ ZINC_CHARSET = [ 'n', 'p', 's', 'r' ] class OneHotFeaturizer(MolecularFeaturizer): """Encodes SMILES as a one-hot array. Loading Loading @@ -139,7 +140,7 @@ class OneHotFeaturizer(MolecularFeaturizer): str SMILES string space padded to self.pad_length """ return pad_string(smiles) return self.pad_string(smiles) def pad_string(self, string: str) -> str: """Pad string to `self.pad_length` Loading deepchem/feat/tests/test_one_hot_featurizer.py +10 −5 Original line number Diff line number Diff line Loading @@ -97,9 +97,14 @@ class TestOneHotFeaturizert(unittest.TestCase): string = "12345" featurizer = OneHotFeaturizer(charset=charset, max_length=100) feature = featurizer([string]) assert np.allclose(feature[0][0], np.array([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][1], np.array([0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][2], np.array([0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][3], np.array([0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][4], np.array([0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][0], np.array([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][1], np.array([0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][2], np.array([0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][3], np.array([0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][4], np.array([0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0])) assert "This test case has not yet been written." Loading
deepchem/feat/molecule_featurizers/one_hot_featurizer.py +6 −5 Original line number Diff line number Diff line Loading @@ -17,6 +17,7 @@ ZINC_CHARSET = [ 'n', 'p', 's', 'r' ] class OneHotFeaturizer(MolecularFeaturizer): """Encodes SMILES as a one-hot array. Loading Loading @@ -139,7 +140,7 @@ class OneHotFeaturizer(MolecularFeaturizer): str SMILES string space padded to self.pad_length """ return pad_string(smiles) return self.pad_string(smiles) def pad_string(self, string: str) -> str: """Pad string to `self.pad_length` Loading
deepchem/feat/tests/test_one_hot_featurizer.py +10 −5 Original line number Diff line number Diff line Loading @@ -97,9 +97,14 @@ class TestOneHotFeaturizert(unittest.TestCase): string = "12345" featurizer = OneHotFeaturizer(charset=charset, max_length=100) feature = featurizer([string]) assert np.allclose(feature[0][0], np.array([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][1], np.array([0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][2], np.array([0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][3], np.array([0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][4], np.array([0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][0], np.array([1, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][1], np.array([0, 1, 0, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][2], np.array([0, 0, 1, 0, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][3], np.array([0, 0, 0, 1, 0, 0, 0, 0, 0, 0, 0])) assert np.allclose(feature[0][4], np.array([0, 0, 0, 0, 1, 0, 0, 0, 0, 0, 0])) assert "This test case has not yet been written."
