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 deepchem/models/tests/test_reload.py +5 −2 Original line number Diff line number Diff line Loading @@ -75,6 +75,8 @@ class TestReload(unittest.TestCase): # Fit trained model model.fit(dataset) scores_preload = model.evaluate(dataset, [classification_metric])['accuracy_score'] model.save() # Load trained model Loading @@ -83,5 +85,6 @@ class TestReload(unittest.TestCase): reloaded_model.reload() # Eval model on train scores = reloaded_model.evaluate(dataset, [classification_metric]) assert scores[classification_metric.name] > .6 scores_reload = reloaded_model.evaluate( dataset, [classification_metric])['accuracy_score'] assert np.isclose(scores_preload, scores_reload, 0.01) 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 scripts/install_deepchem_conda.sh +0 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,6 @@ fi export envname=$1 conda create -y --name $envname python=$python_version source activate $envname conda install -y -c omnia openbabel=2.4.0 conda install -y -c omnia pdbfixer=1.4 conda install -y -c rdkit rdkit conda install -y joblib 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
deepchem/models/tests/test_reload.py +5 −2 Original line number Diff line number Diff line Loading @@ -75,6 +75,8 @@ class TestReload(unittest.TestCase): # Fit trained model model.fit(dataset) scores_preload = model.evaluate(dataset, [classification_metric])['accuracy_score'] model.save() # Load trained model Loading @@ -83,5 +85,6 @@ class TestReload(unittest.TestCase): reloaded_model.reload() # Eval model on train scores = reloaded_model.evaluate(dataset, [classification_metric]) assert scores[classification_metric.name] > .6 scores_reload = reloaded_model.evaluate( dataset, [classification_metric])['accuracy_score'] assert np.isclose(scores_preload, scores_reload, 0.01)
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
scripts/install_deepchem_conda.sh +0 −1 Original line number Diff line number Diff line Loading @@ -27,7 +27,6 @@ fi export envname=$1 conda create -y --name $envname python=$python_version source activate $envname conda install -y -c omnia openbabel=2.4.0 conda install -y -c omnia pdbfixer=1.4 conda install -y -c rdkit rdkit conda install -y joblib Loading
