Loading deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +2 −2 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ class PubChemFingerpint(MolecularFeaturizer): except ModuleNotFoundError: raise ValueError("This class requires PubChemPy to be installed.") self.get_pubchem_compound = pcp.get_compounds self.get_pubchem_compounds = pcp.get_compounds def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Loading @@ -46,6 +46,6 @@ class PubChemFingerpint(MolecularFeaturizer): """ from rdkit import Chem smiles = Chem.MolToSmiles(mol) pubchem_compound = self.get_pubchem_compound(smiles, 'smiles')[0] pubchem_compound = self.get_pubchem_compounds(smiles, 'smiles')[0] feature = [int(bit) for bit in pubchem_compound.cactvs_fingerprint] return np.asarray(feature) Loading
deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +2 −2 Original line number Diff line number Diff line Loading @@ -28,7 +28,7 @@ class PubChemFingerpint(MolecularFeaturizer): except ModuleNotFoundError: raise ValueError("This class requires PubChemPy to be installed.") self.get_pubchem_compound = pcp.get_compounds self.get_pubchem_compounds = pcp.get_compounds def _featurize(self, mol: RDKitMol) -> np.ndarray: """ Loading @@ -46,6 +46,6 @@ class PubChemFingerpint(MolecularFeaturizer): """ from rdkit import Chem smiles = Chem.MolToSmiles(mol) pubchem_compound = self.get_pubchem_compound(smiles, 'smiles')[0] pubchem_compound = self.get_pubchem_compounds(smiles, 'smiles')[0] feature = [int(bit) for bit in pubchem_compound.cactvs_fingerprint] return np.asarray(feature)
