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Diffstat (limited to 'test/use_cases.rb')
-rw-r--r-- | test/use_cases.rb | 50 |
1 files changed, 50 insertions, 0 deletions
diff --git a/test/use_cases.rb b/test/use_cases.rb new file mode 100644 index 0000000..d9ae78b --- /dev/null +++ b/test/use_cases.rb @@ -0,0 +1,50 @@ +require_relative "setup.rb" + +class UseCasesTest < MiniTest::Test + + def test_PA + 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] + 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 + model = Model::Validation.create training_dataset: training_dataset, species: "Salmonella typhimurium", endpoint: "Mutagenicity" + pa = Dataset.from_sdf_file "#{DATA_DIR}/PA.sdf" + prediction_dataset = model.predict pa + puts prediction_dataset.to_csv + assert_equal 8281, d.compounds.size + end + + def test_public_models + skip +=begin + #classification + aids = [ + 1205, #Rodents (multiple species/sites) + 1208, # rat carc + 1199 # mouse + # Mutagenicity + + + 1195 #MRDD + 1188 #FHM + 1208, # rat carc td50 + 1199 # mouse td50 + + # daphnia + # Blood Brain Barrier Penetration + # Lowest observed adverse effect level (LOAEL) + + # 1204 estrogen receptor + # 1259408, # GENE-TOX + # 1159563 HepG2 cytotoxicity assay + # 588209 hepatotoxicity + # 1259333 cytotoxicity + # 1159569 HepG2 cytotoxicity counterscreen Measured in Cell-Based System Using Plate Reader - 2153-03_Inhibitor_Dose_DryPowder_Activity + # 2122 HTS Counterscreen for Detection of Compound Cytotoxicity in MIN6 Cells + # 116724 Acute toxicity determined after intravenal administration in mice + # 1148549 Toxicity in po dosed mouse assessed as mortality after 7 days +=end + + end +end |