Commit 6cc11227 authored by Bharath Ramsundar's avatar Bharath Ramsundar
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Forgot to add __init__.py files.

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deep_chem/__init__.py

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@@ -61,29 +61,29 @@ def fit_singletask_models(paths, modeltype, task_types, task_transforms,
      raise ValueError("Improper splittype. Must be random/scaffold.")
    X_train, y_train, W_train = dataset_to_numpy(train)
    X_test, y_test, W_test = dataset_to_numpy(test)
    if modeltype == "RandomForestRegressor":
    if modeltype == "random_forest_regressor":
      model = RandomForestRegressor(n_estimators=500, n_jobs=-1,
          warm_start=True, max_features="sqrt")
    elif modeltype == "RandomForestClassifier":
    elif modeltype == "random_forest_classifier":
      model = RandomForestClassifier(n_estimators=500, n_jobs=-1,
          warm_start=True, max_features="sqrt")
    elif modeltype == "LogisticRegression":
    elif modeltype == "logistic_regression":
      model = LogisticRegression(class_weight="auto")
    elif modeltype == "LinearRegression":
    elif modeltype == "linear_regression":
      model = LinearRegression(normalize=True)
    elif modeltype == "RidgeRegression":
    elif modeltype == "ridge_regression":
      model = RidgeCV(alphas=[0.01, 0.1, 1.0, 10.0], normalize=True) 
    elif modeltype == "Lasso":
    elif modeltype == "lasso":
      model = LassoCV(max_iter=2000, n_jobs=-1) 
    elif modeltype == "LassoLars":
    elif modeltype == "lasso_lars":
      model = LassoLarsCV(max_iter=2000, n_jobs=-1) 
    elif modeltype == "ElasticNet":
    elif modeltype == "elastic_net":
      model = ElasticNetCV(max_iter=2000, n_jobs=-1) 
    elif modeltype == "SVR-rbf":
    elif modeltype == "svr_rbf":
      model = SVR(kernel="rbf") 
    elif modeltype == "SVR-poly":
    elif modeltype == "svr_poly":
      model = SVR(kernel="poly") 
    elif modeltype == "SVR-linear":
    elif modeltype == "svr_linear":
      model = SVR(kernel="linear") 
    else:
      raise ValueError("Invalid model type provided.")
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