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author | Christoph Helma <helma@in-silico.ch> | 2016-11-10 12:23:46 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-11-10 12:23:46 +0100 |
commit | 9e7b36613e98601de7b2ceb2d4442e11f1ae868a (patch) | |
tree | cbb3148fb82e451505d4d864bb4547b5c2c3b33d /test/validation-nanoparticle.rb | |
parent | a90047977da5a635072f2833816726eaf721aa88 (diff) |
intermediate commit, may be defunct
Diffstat (limited to 'test/validation-nanoparticle.rb')
-rw-r--r-- | test/validation-nanoparticle.rb | 41 |
1 files changed, 41 insertions, 0 deletions
diff --git a/test/validation-nanoparticle.rb b/test/validation-nanoparticle.rb index 1742ef2..7391f21 100644 --- a/test/validation-nanoparticle.rb +++ b/test/validation-nanoparticle.rb @@ -72,4 +72,45 @@ class NanoparticleValidationTest < MiniTest::Test refute_nil cv.rmse end + def test_nanoparticle_fingerprint_model + algorithms = { + :descriptors => { + :method => "fingerprint", + :type => "MP2D", + }, + :similarity => { + :method => "Algorithm::Similarity.tanimoto", + :min => 0.1 + }, + :feature_selection => nil + } + model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms + cv = CrossValidation.create model + p cv.rmse + p cv.r_squared + refute_nil cv.r_squared + refute_nil cv.rmse + end + + def test_nanoparticle_fingerprint_weighted_average_model + algorithms = { + :descriptors => { + :method => "fingerprint", + :type => "MP2D", + }, + :similarity => { + :method => "Algorithm::Similarity.tanimoto", + :min => 0.1 + }, + :prediction => { :method => "OpenTox::Algorithm::Regression.weighted_average" }, + :feature_selection => nil + } + model = Model::Lazar.create prediction_feature: @prediction_feature, training_dataset: @training_dataset, algorithms: algorithms + cv = CrossValidation.create model + p cv.rmse + p cv.r_squared + refute_nil cv.r_squared + refute_nil cv.rmse + end + end |