Loading deepchem/feat/__init__.py +1 −1 Original line number Diff line number Diff line Loading @@ -21,7 +21,7 @@ from deepchem.feat.molecule_featurizers import BPSymmetryFunctionInput from deepchem.feat.molecule_featurizers import CircularFingerprint from deepchem.feat.molecule_featurizers import CoulombMatrix from deepchem.feat.molecule_featurizers import CoulombMatrixEig from deepchem.feat.molecule_featurizers import MACCSKeyFingerpint from deepchem.feat.molecule_featurizers import MACCSKeysFingerpint from deepchem.feat.molecule_featurizers import MordredDescriptors from deepchem.feat.molecule_featurizers import Mol2VecFingerprint from deepchem.feat.molecule_featurizers import MolGraphConvFeaturizer Loading deepchem/feat/molecule_featurizers/__init__.py +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.feat.molecule_featurizers.bp_symmetry_function_input import BPSymm from deepchem.feat.molecule_featurizers.circular_fingerprint import CircularFingerprint from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrix from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrixEig from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeyFingerpint from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeysFingerpint from deepchem.feat.molecule_featurizers.mordred_descriptors import MordredDescriptors from deepchem.feat.molecule_featurizers.mol2vec_fingerprint import Mol2VecFingerprint from deepchem.feat.molecule_featurizers.one_hot_featurizer import OneHotFeaturizer Loading deepchem/feat/molecule_featurizers/maccs_key_fingerpint.py→deepchem/feat/molecule_featurizers/maccs_keys_fingerpint.py +3 −3 Original line number Diff line number Diff line Loading @@ -4,8 +4,8 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class MACCSKeyFingerpint(MolecularFeaturizer): """MACCS Key Fingerprint. class MACCSKeysFingerpint(MolecularFeaturizer): """MACCS Keys Fingerprint. The MACCS (Molecular ACCess System) keys are one of the most commonly used structural keys. Please confirm the details in [1]_, [2]_. Loading @@ -32,7 +32,7 @@ class MACCSKeyFingerpint(MolecularFeaturizer): def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Calculate MACCS key fingerpint. Calculate MACCS keys fingerpint. Parameters ---------- Loading deepchem/feat/tests/test_maccs_key_finerprint.py→deepchem/feat/tests/test_maccs_keys_finerprint.py +3 −3 Original line number Diff line number Diff line import unittest from deepchem.feat import MACCSKeyFingerpint from deepchem.feat import MACCSKeysFingerpint class TestMACCSKeyFingerprint(unittest.TestCase): class TestMACCSKeysFingerpintt(unittest.TestCase): """ Test MACCSKeyFingerpint. """ Loading @@ -20,6 +20,6 @@ class TestMACCSKeyFingerprint(unittest.TestCase): """ Test simple fingerprint. """ featurizer = MACCSKeyFingerpint() featurizer = MACCSKeysFingerpint() feature_sum = featurizer([self.mol]) assert feature_sum.shape == (1, 167) Loading
deepchem/feat/__init__.py +1 −1 Original line number Diff line number Diff line Loading @@ -21,7 +21,7 @@ from deepchem.feat.molecule_featurizers import BPSymmetryFunctionInput from deepchem.feat.molecule_featurizers import CircularFingerprint from deepchem.feat.molecule_featurizers import CoulombMatrix from deepchem.feat.molecule_featurizers import CoulombMatrixEig from deepchem.feat.molecule_featurizers import MACCSKeyFingerpint from deepchem.feat.molecule_featurizers import MACCSKeysFingerpint from deepchem.feat.molecule_featurizers import MordredDescriptors from deepchem.feat.molecule_featurizers import Mol2VecFingerprint from deepchem.feat.molecule_featurizers import MolGraphConvFeaturizer Loading
deepchem/feat/molecule_featurizers/__init__.py +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.feat.molecule_featurizers.bp_symmetry_function_input import BPSymm from deepchem.feat.molecule_featurizers.circular_fingerprint import CircularFingerprint from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrix from deepchem.feat.molecule_featurizers.coulomb_matrices import CoulombMatrixEig from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeyFingerpint from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeysFingerpint from deepchem.feat.molecule_featurizers.mordred_descriptors import MordredDescriptors from deepchem.feat.molecule_featurizers.mol2vec_fingerprint import Mol2VecFingerprint from deepchem.feat.molecule_featurizers.one_hot_featurizer import OneHotFeaturizer Loading
deepchem/feat/molecule_featurizers/maccs_key_fingerpint.py→deepchem/feat/molecule_featurizers/maccs_keys_fingerpint.py +3 −3 Original line number Diff line number Diff line Loading @@ -4,8 +4,8 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class MACCSKeyFingerpint(MolecularFeaturizer): """MACCS Key Fingerprint. class MACCSKeysFingerpint(MolecularFeaturizer): """MACCS Keys Fingerprint. The MACCS (Molecular ACCess System) keys are one of the most commonly used structural keys. Please confirm the details in [1]_, [2]_. Loading @@ -32,7 +32,7 @@ class MACCSKeyFingerpint(MolecularFeaturizer): def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Calculate MACCS key fingerpint. Calculate MACCS keys fingerpint. Parameters ---------- Loading
deepchem/feat/tests/test_maccs_key_finerprint.py→deepchem/feat/tests/test_maccs_keys_finerprint.py +3 −3 Original line number Diff line number Diff line import unittest from deepchem.feat import MACCSKeyFingerpint from deepchem.feat import MACCSKeysFingerpint class TestMACCSKeyFingerprint(unittest.TestCase): class TestMACCSKeysFingerpintt(unittest.TestCase): """ Test MACCSKeyFingerpint. """ Loading @@ -20,6 +20,6 @@ class TestMACCSKeyFingerprint(unittest.TestCase): """ Test simple fingerprint. """ featurizer = MACCSKeyFingerpint() featurizer = MACCSKeysFingerpint() feature_sum = featurizer([self.mol]) assert feature_sum.shape == (1, 167)
