Loading deepchem/feat/rdkit_grid_featurizer.py +2 −2 Original line number Diff line number Diff line Loading @@ -235,11 +235,11 @@ def compute_all_ecfp(mol, indices=None, degree=2): def compute_ecfp_features(mol, ecfp_degree, ecfp_power): """Computes ECFP features for provided openbabel molecule. """Computes ECFP features for provided rdkit molecule. Parameters: ----------- system_ob: openbabel molecules mol: rdkit molecule Molecule to featurize. ecfp_degree: int ECFP radius Loading docs/requirements.txt +0 −1 Original line number Diff line number Diff line Loading @@ -2,7 +2,6 @@ sphinx scikit-learn keras theano ==0.7.2 openbabel rdkit pandas numpy Loading Loading
deepchem/feat/rdkit_grid_featurizer.py +2 −2 Original line number Diff line number Diff line Loading @@ -235,11 +235,11 @@ def compute_all_ecfp(mol, indices=None, degree=2): def compute_ecfp_features(mol, ecfp_degree, ecfp_power): """Computes ECFP features for provided openbabel molecule. """Computes ECFP features for provided rdkit molecule. Parameters: ----------- system_ob: openbabel molecules mol: rdkit molecule Molecule to featurize. ecfp_degree: int ECFP radius Loading
docs/requirements.txt +0 −1 Original line number Diff line number Diff line Loading @@ -2,7 +2,6 @@ sphinx scikit-learn keras theano ==0.7.2 openbabel rdkit pandas numpy Loading
