Loading deepchem/feat/__init__.py +2 −2 Original line number Diff line number Diff line Loading @@ -21,12 +21,12 @@ 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 MACCSKeysFingerpint from deepchem.feat.molecule_featurizers import MACCSKeysFingerprint from deepchem.feat.molecule_featurizers import MordredDescriptors from deepchem.feat.molecule_featurizers import Mol2VecFingerprint from deepchem.feat.molecule_featurizers import MolGraphConvFeaturizer from deepchem.feat.molecule_featurizers import OneHotFeaturizer from deepchem.feat.molecule_featurizers import PubChemFingerpint from deepchem.feat.molecule_featurizers import PubChemFingerprint from deepchem.feat.molecule_featurizers import RawFeaturizer from deepchem.feat.molecule_featurizers import RDKitDescriptors from deepchem.feat.molecule_featurizers import SmilesToImage Loading deepchem/feat/molecule_featurizers/__init__.py +2 −2 Original line number Diff line number Diff line Loading @@ -4,11 +4,11 @@ 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 MACCSKeysFingerpint from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeysFingerprint 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 from deepchem.feat.molecule_featurizers.pubchem_fingerprint import PubChemFingerpint from deepchem.feat.molecule_featurizers.pubchem_fingerprint import PubChemFingerprint from deepchem.feat.molecule_featurizers.raw_featurizer import RawFeaturizer from deepchem.feat.molecule_featurizers.rdkit_descriptors import RDKitDescriptors from deepchem.feat.molecule_featurizers.smiles_to_image import SmilesToImage Loading deepchem/feat/molecule_featurizers/maccs_keys_fingerpint.py→deepchem/feat/molecule_featurizers/maccs_keys_fingerprint.py +2 −2 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class MACCSKeysFingerpint(MolecularFeaturizer): class MACCSKeysFingerprint(MolecularFeaturizer): """MACCS Keys Fingerprint. The MACCS (Molecular ACCess System) keys are one of the most commonly used structural keys. Loading Loading @@ -32,7 +32,7 @@ class MACCSKeysFingerpint(MolecularFeaturizer): def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Calculate MACCS keys fingerpint. Calculate MACCS keys fingerprint. Parameters ---------- Loading deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class PubChemFingerpint(MolecularFeaturizer): class PubChemFingerprint(MolecularFeaturizer): """PubChem Fingerprint. The PubChem fingerprint is a 881 bit structural key, Loading deepchem/feat/tests/test_maccs_keys_finerprint.py +4 −4 Original line number Diff line number Diff line import unittest from deepchem.feat import MACCSKeysFingerpint from deepchem.feat import MACCSKeysFingerprint class TestMACCSKeysFingerpintt(unittest.TestCase): class TestMACCSKeysFingerprint(unittest.TestCase): """ Test MACCSKeyFingerpint. Test MACCSKeyFingerprint. """ def setUp(self): Loading @@ -20,6 +20,6 @@ class TestMACCSKeysFingerpintt(unittest.TestCase): """ Test simple fingerprint. """ featurizer = MACCSKeysFingerpint() featurizer = MACCSKeysFingerprint() feature_sum = featurizer([self.mol]) assert feature_sum.shape == (1, 167) Loading
deepchem/feat/__init__.py +2 −2 Original line number Diff line number Diff line Loading @@ -21,12 +21,12 @@ 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 MACCSKeysFingerpint from deepchem.feat.molecule_featurizers import MACCSKeysFingerprint from deepchem.feat.molecule_featurizers import MordredDescriptors from deepchem.feat.molecule_featurizers import Mol2VecFingerprint from deepchem.feat.molecule_featurizers import MolGraphConvFeaturizer from deepchem.feat.molecule_featurizers import OneHotFeaturizer from deepchem.feat.molecule_featurizers import PubChemFingerpint from deepchem.feat.molecule_featurizers import PubChemFingerprint from deepchem.feat.molecule_featurizers import RawFeaturizer from deepchem.feat.molecule_featurizers import RDKitDescriptors from deepchem.feat.molecule_featurizers import SmilesToImage Loading
deepchem/feat/molecule_featurizers/__init__.py +2 −2 Original line number Diff line number Diff line Loading @@ -4,11 +4,11 @@ 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 MACCSKeysFingerpint from deepchem.feat.molecule_featurizers.maccs_keys_fingerpint import MACCSKeysFingerprint 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 from deepchem.feat.molecule_featurizers.pubchem_fingerprint import PubChemFingerpint from deepchem.feat.molecule_featurizers.pubchem_fingerprint import PubChemFingerprint from deepchem.feat.molecule_featurizers.raw_featurizer import RawFeaturizer from deepchem.feat.molecule_featurizers.rdkit_descriptors import RDKitDescriptors from deepchem.feat.molecule_featurizers.smiles_to_image import SmilesToImage Loading
deepchem/feat/molecule_featurizers/maccs_keys_fingerpint.py→deepchem/feat/molecule_featurizers/maccs_keys_fingerprint.py +2 −2 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class MACCSKeysFingerpint(MolecularFeaturizer): class MACCSKeysFingerprint(MolecularFeaturizer): """MACCS Keys Fingerprint. The MACCS (Molecular ACCess System) keys are one of the most commonly used structural keys. Loading Loading @@ -32,7 +32,7 @@ class MACCSKeysFingerpint(MolecularFeaturizer): def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Calculate MACCS keys fingerpint. Calculate MACCS keys fingerprint. Parameters ---------- Loading
deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +1 −1 Original line number Diff line number Diff line Loading @@ -4,7 +4,7 @@ from deepchem.utils.typing import RDKitMol from deepchem.feat.base_classes import MolecularFeaturizer class PubChemFingerpint(MolecularFeaturizer): class PubChemFingerprint(MolecularFeaturizer): """PubChem Fingerprint. The PubChem fingerprint is a 881 bit structural key, Loading
deepchem/feat/tests/test_maccs_keys_finerprint.py +4 −4 Original line number Diff line number Diff line import unittest from deepchem.feat import MACCSKeysFingerpint from deepchem.feat import MACCSKeysFingerprint class TestMACCSKeysFingerpintt(unittest.TestCase): class TestMACCSKeysFingerprint(unittest.TestCase): """ Test MACCSKeyFingerpint. Test MACCSKeyFingerprint. """ def setUp(self): Loading @@ -20,6 +20,6 @@ class TestMACCSKeysFingerpintt(unittest.TestCase): """ Test simple fingerprint. """ featurizer = MACCSKeysFingerpint() featurizer = MACCSKeysFingerprint() feature_sum = featurizer([self.mol]) assert feature_sum.shape == (1, 167)
