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require_relative "setup.rb"
class LazarRegressionTest < MiniTest::Test
def test_weighted_average
training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
model = Model::LazarRegression.create training_dataset, {:neighbor_algorithm_parameters => {:min_sim => 0}}
compound = Compound.from_smiles "CC(C)(C)CN"
prediction = model.predict compound
assert_equal 7.2, prediction[:value].round(1)
assert_equal 88, prediction[:neighbors].size
end
def test_mpd_fingerprints
training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
model = Model::LazarRegression.create training_dataset
model.neighbor_algorithm_parameters[:type] = "MP2D"
compound = Compound.from_smiles "CCCSCCSCC"
prediction = model.predict compound
assert_equal 0.04, prediction[:value].round(2)
assert_equal 3, prediction[:neighbors].size
end
def test_local_linear_regression
skip
training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
model = Model::LazarRegression.create training_dataset
model.update(:prediction_algorithm => "OpenTox::Algorithm::Regression.local_linear_regression")
compound = Compound.from_smiles "NC(=O)OCCC"
prediction = model.predict compound
p prediction
#assert_equal 13.6, prediction[:value].round(1)
#assert_equal 0.83, prediction[:confidence].round(2)
#assert_equal 1, prediction[:neighbors].size
end
end
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