require_relative "setup.rb" class ModelTest < MiniTest::Test def test_default_regression algorithms = { :descriptors => [ "MP2D" ], :similarity => { :method => "Algorithm::Similarity.tanimoto", :min => 0.1 }, :prediction => { :method => "Algorithm::Caret.pls", }, :feature_selection => nil, } training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv") model = Model::Lazar.create training_dataset: training_dataset assert_kind_of Model::LazarRegression, model assert_equal algorithms, model.algorithms substance = training_dataset.substances[10] prediction = model.predict substance assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions." end def test_regression_parameters algorithms = { :descriptors => [ "MP2D" ], :similarity => { :method => "Algorithm::Similarity.tanimoto", :min => 0.3 }, :prediction => { :method => "Algorithm::Regression.weighted_average", }, :feature_selection => nil, } training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi_log10.csv") model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms assert_kind_of Model::LazarRegression, model assert_equal "Algorithm::Regression.weighted_average", model.algorithms[:prediction][:method] assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method] assert_equal algorithms[:similarity][:min], model.algorithms[:similarity][:min] assert_equal algorithms[:prediction][:parameters], model.algorithms[:prediction][:parameters] substance = training_dataset.substances[10] prediction = model.predict substance assert_equal 0.83, prediction[:value].round(2) end def test_physchem_regression algorithms = { :descriptors => ["PhysChem::OPENBABEL"], :similarity => { :method => "Algorithm::Similarity.cosine", } } training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv") model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms assert_kind_of Model::LazarRegression, model assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method] assert_equal "Algorithm::Similarity.cosine", model.algorithms[:similarity][:method] assert_equal 0.1, model.algorithms[:similarity][:min] assert_equal algorithms[:descriptors], model.algorithms[:descriptors] prediction = model.predict training_dataset.substances[10] p prediction refute_nil prediction[:value] # TODO test predictin end def test_nanoparticle_default training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first unless training_dataset Import::Enanomapper.import File.join(File.dirname(__FILE__),"data","enm") training_dataset = Dataset.where(name: "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first end model = Model::Lazar.create training_dataset: training_dataset assert_equal "Algorithm::Caret.rf", model.algorithms[:prediction][:method] assert_equal "Algorithm::Similarity.weighted_cosine", model.algorithms[:similarity][:method] prediction = model.predict training_dataset.substances[14] assert_includes prediction[:prediction_interval][0]..prediction[:prediction_interval][1], prediction[:measurements].median, "This assertion assures that measured values are within the prediction interval. It may fail in 5% of the predictions." end def test_nanoparticle_parameters skip end def test_regression_with_feature_selection algorithms = { :feature_selection => { :method => "Algorithm::FeatureSelection.correlation_filter", }, } training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini_log10.csv") model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms assert_kind_of Model::LazarRegression, model assert_equal "Algorithm::Caret.pls", model.algorithms[:prediction][:method] assert_equal "Algorithm::Similarity.tanimoto", model.algorithms[:similarity][:method] assert_equal 0.1, model.algorithms[:similarity][:min] assert_equal algorithms[:feature_selection][:method], model.algorithms[:feature_selection][:method] end end