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author | Christoph Helma <helma@in-silico.ch> | 2019-08-24 15:06:53 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2019-08-24 15:06:53 +0200 |
commit | 8e1e8b94539dbdd74bd4ac28295cbfd1b84036ab (patch) | |
tree | 28528e19dc6ed4cca7ed824e939dedd6c4acc94c /test/nanomaterial-model-validation.rb~ | |
parent | 1ee7de09c969e16fd11522d22179224e694b0161 (diff) | |
parent | 488ce9fe6d4b715680675861105b8c52a7535140 (diff) |
Merge remote-tracking branch 'origin/development'
Diffstat (limited to 'test/nanomaterial-model-validation.rb~')
-rw-r--r-- | test/nanomaterial-model-validation.rb~ | 54 |
1 files changed, 54 insertions, 0 deletions
diff --git a/test/nanomaterial-model-validation.rb~ b/test/nanomaterial-model-validation.rb~ new file mode 100644 index 0000000..9eaa17d --- /dev/null +++ b/test/nanomaterial-model-validation.rb~ @@ -0,0 +1,54 @@ +require_relative "setup.rb" + +class NanomaterialValidationModelTest < MiniTest::Test + + def setup + @training_dataset = Dataset.where(:name => "Protein Corona Fingerprinting Predicts the Cellular Interaction of Gold and Silver Nanoparticles").first + @prediction_feature = @training_dataset.features.select{|f| f["name"] == 'log2(Net cell association)'}.first + end + + def test_default_nanomaterial_validation_model + validation_model = Model::Validation.from_enanomapper + [:endpoint,:species,:source].each do |p| + refute_empty validation_model[p] + end + assert validation_model.regression? + refute validation_model.classification? + validation_model.crossvalidations.each do |cv| + refute_nil cv.r_squared + refute_nil cv.rmse + end + nanoparticle = @training_dataset.nanoparticles[-34] + assert_includes nanoparticle.dataset_ids, @training_dataset.id + prediction = validation_model.predict nanoparticle + refute_nil prediction[:value] + 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." + validation_model.delete + end + + def test_nanomaterial_validation_model_parameters + algorithms = { + :descriptors => { + :method => "fingerprint", + :type => "MP2D", + }, + :similarity => { + :method => "Algorithm::Similarity.tanimoto", + :min => 0.1 + }, + :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" }, + :feature_selection => nil + } + validation_model = Model::Validation.from_enanomapper algorithms: algorithms + assert validation_model.regression? + refute validation_model.classification? + validation_model.crossvalidations.each do |cv| + refute_nil cv.r_squared + refute_nil cv.rmse + end + nanoparticle = @training_dataset.nanoparticles[-34] + assert_includes nanoparticle.dataset_ids, @training_dataset.id + prediction = validation_model.predict nanoparticle + refute_nil prediction[:value] + end +end |