Loading deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +2 −1 Original line number Diff line number Diff line Loading @@ -18,6 +18,7 @@ class PubChemFingerpint(MolecularFeaturizer): Notes ----- This class requires RDKit and PubChemPy to be installed. PubChemPy use REST API to get the fingerprint, so you need the internet access. """ def __init__(self): Loading @@ -42,7 +43,7 @@ class PubChemFingerpint(MolecularFeaturizer): Returns ------- np.ndarray 1D array of RDKit descriptors for `mol`. The length is 167. 1D array of RDKit descriptors for `mol`. The length is 881. """ from rdkit import Chem smiles = Chem.MolToSmiles(mol) Loading Loading
deepchem/feat/molecule_featurizers/pubchem_fingerprint.py +2 −1 Original line number Diff line number Diff line Loading @@ -18,6 +18,7 @@ class PubChemFingerpint(MolecularFeaturizer): Notes ----- This class requires RDKit and PubChemPy to be installed. PubChemPy use REST API to get the fingerprint, so you need the internet access. """ def __init__(self): Loading @@ -42,7 +43,7 @@ class PubChemFingerpint(MolecularFeaturizer): Returns ------- np.ndarray 1D array of RDKit descriptors for `mol`. The length is 167. 1D array of RDKit descriptors for `mol`. The length is 881. """ from rdkit import Chem smiles = Chem.MolToSmiles(mol) Loading
