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Diffstat (limited to 'test/regression.rb')
-rw-r--r-- | test/regression.rb | 43 |
1 files changed, 0 insertions, 43 deletions
diff --git a/test/regression.rb b/test/regression.rb deleted file mode 100644 index ad460b5..0000000 --- a/test/regression.rb +++ /dev/null @@ -1,43 +0,0 @@ -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 |