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-rw-r--r--test/regression.rb43
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diff --git a/test/regression.rb b/test/regression.rb
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--- a/test/regression.rb
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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}, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average"}
- 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_fingerprint_regression
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression")
- compound = Compound.from_smiles "NC(=O)OCCC"
- prediction = model.predict compound
- p prediction
- refute_nil prediction[:value]
- refute_nil prediction[:prediction_interval]
- refute_empty prediction[:neighbors]
- end
-
- def test_local_physchem_regression
- training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv"
- model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression")
- compound = Compound.from_smiles "NC(=O)OCCC"
- prediction = model.predict compound
- refute_nil prediction[:value]
- end
-
-end