Commit 8860f59e authored by Bharath Ramsundar's avatar Bharath Ramsundar
Browse files

Some cleanup

parent e5736aa7

deepchem/hyperparameters/__init__.py

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Original line number Diff line number Diff line
@@ -70,8 +70,6 @@ class HyperparamOpt(object): 
        

      model.fit(train_dataset)

      model.save(model_dir)

      ## TODO(rbharath): DEBUG!!!! DON'T MERGE

      ##best_model = model

    

      evaluator = Evaluator(model, valid_dataset, output_transformers)

      df, scores_df, multitask_scores = evaluator.compute_model_performance(

deepchem/splits/tests/__init__.py

+2 −1
Original line number Diff line number Diff line
@@ -51,7 +51,8 @@ class TestSplitAPI(unittest.TestCase): 
    featurizers = compound_featurizers + complex_featurizers



    input_file = os.path.join(self.test_data_dir, input_file)

    featurizer = DataFeaturizer(tasks=tasks,

    featurizer = DataFeaturizer(

        tasks=tasks,

        smiles_field=self.smiles_field,

        protein_pdb_field=protein_pdb_field,

        ligand_pdb_field=ligand_pdb_field,

deepchem/utils/evaluate.py

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Original line number Diff line number Diff line
@@ -82,7 +82,6 @@ class Evaluator(object): 
        # Sometimes all samples have zero weight. In this case, continue.

        if not len(y):

          continue

      from deepchem.metrics import roc_auc_score

      nonempty_tasks.append(task_name)

      ys.append(y)

      y_preds.append(y_pred)

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