require_relative "setup.rb" class UseCasesTest < MiniTest::Test def test_PA # TODO add assertions skip "This test ist very time consuming, enable on demand." kazius = Dataset.from_sdf_file "#{DATA_DIR}/cas_4337.sdf" hansen = Dataset.from_csv_file "#{DATA_DIR}/hansen.csv" efsa = Dataset.from_csv_file "#{DATA_DIR}/efsa.csv" datasets = [kazius,hansen,efsa] map = {"1" => "mutagen", "0" => "nonmutagen"} #p "merging" training_dataset = Dataset.merge datasets: datasets, features: datasets.collect{|d| d.bioactivity_features.first}, value_maps: [nil,map,map], keep_original_features: false, remove_duplicates: true assert_equal 8281, training_dataset.compounds.size #p training_dataset.features.size #p training_dataset.id #training_dataset = Dataset.find('5bd8ac8fca62695d767fca6b') #training_dataset = Dataset.find('5bd8bbadca62695f69e7a33b') #puts training_dataset.to_csv #p "create model_validation" model_validation = Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.merged_features.first, species: "Salmonella typhimurium", endpoint: "Mutagenicity" #p model_validation.id #model_validation = Model::Validation.find '5bd8df47ca6269604590ab38' #p model_validation.crossvalidations.first.predictions.select{|cid,p| !p["warnings"].empty?} #p "predict" pa = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf" prediction_dataset = model_validation.predict pa #p prediction_dataset.id #prediction_dataset = Dataset.find('5bd98b88ca6269609aab79f4') #puts prediction_dataset.to_csv end def test_tox21 # TODO add assertions skip "This test ist very time consuming, enable on demand." training_dataset = Dataset.from_pubchem_aid 743122 #p training_dataset.id #'5bd9a1dbca626969d97fb421' #File.open("AID743122.csv","w+"){|f| f.puts training_dataset.to_csv} #model = Model::Lazar.create training_dataset: training_dataset #p model.id #p Model::Lazar.find('5bd9a70bca626969d97fc9df') model_validation = Model::Validation.from_dataset training_dataset: training_dataset, prediction_feature: training_dataset.bioactivity_features.first, species: "Human HG2L7.5c1 cell line", endpoint: "aryl hydrocarbon receptor (AhR) signaling pathway activation" #model_validation = Model::Validation.find '5bd9b210ca62696be39ab74d' #model_validation.crossvalidations.each do |cv| #p cv #end #p model_validation.crossvalidations.first.predictions.select{|cid,p| !p["warnings"].empty?} end def test_download_public_models Download.public_data end def test_import_public_models skip Import.public_data end end