Singletask numbers on MUV are now functional.

    print(X.shape, y.shape, w.shape, ids.shape)

    #X = X[w.flatten() != 0, :]

    num_tasks = y.shape[1]

    y_pred = self.predict_on_batch(X)

    y = y[w.flatten() != 0, :]

    y = to_one_hot(y)

    y_pred_d = y_pred[w.flatten() != 0, :]

    print("X.shape, y.shape, y_pred_d.shape")

    print(X.shape, y.shape, y_pred_d.shape)

    print("Model.predict()")

    print("sklearn.metrics.roc_auc_score(y, y_pred_d)")

    print(sklearn.metrics.roc_auc_score(y, y_pred_d))

    for task in xrange(num_tasks):

      y_task, w_task, y_pred_task = y[:, task], w[:, task], y_pred[:, task]

      y_task = y_task[w_task.flatten() != 0]

      y_task = to_one_hot(y_task)

      y_pred_task = y_pred_task[w_task.flatten() != 0][:, np.newaxis]

      #y_pred_d = y_pred[w_task.flatten() != 0][:, np.newaxis]

      print("task %d" % task)

      print("sklearn.metrics.roc_auc_score(y_task, y_pred_d)")

      print("y_task.shape, w_task.shape, y_pred_task.shape")

      print(y_task.shape, w_task.shape, y_pred_task.shape)

      print(sklearn.metrics.roc_auc_score(y_task, y_pred_task))

    return y_pred

# Create some directories for analysis

# The base_dir holds the results of all analysis

#base_dir = "/scratch/users/rbharath/muv_multitask_analysis"

base_dir = "/scratch/users/rbharath/small_muv_multitask_analysis"

base_dir = "/scratch/users/rbharath/muv_multitask_analysis"

#base_dir = "/scratch/users/rbharath/small_muv_multitask_analysis"

current_dir = os.path.dirname(os.path.realpath(__file__))

#Make directories to store the raw and featurized datasets.

feature_dir = os.path.join(base_dir, "features")

                    'MUV-737', 'MUV-858', 'MUV-713', 'MUV-733', 'MUV-652',

                    'MUV-466', 'MUV-832'])

# For debugging purposes

MUV_tasks = MUV_tasks[0:1]

print("Only using following tasks")

#MUV_tasks = MUV_tasks[0:1]

print("Using following tasks")

print(MUV_tasks)

featurizer = DataFeaturizer(tasks=MUV_tasks,

                            smiles_field="smiles",