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author | Christoph Helma <helma@in-silico.ch> | 2016-11-10 15:27:26 +0100 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-11-10 15:27:26 +0100 |
commit | 9a06f2ff5ae6bdbe7dc90555599e186f1585e0d2 (patch) | |
tree | c9cbb63f398c2937f3cba78a9976c7356a3f79a4 /test/validation-nanoparticle.rb | |
parent | 85ef2c4982f72c811d5e9fa4ce22e238c512fe6e (diff) |
Model::NanoPrediction parameters
Diffstat (limited to 'test/validation-nanoparticle.rb')
-rw-r--r-- | test/validation-nanoparticle.rb | 19 |
1 files changed, 19 insertions, 0 deletions
diff --git a/test/validation-nanoparticle.rb b/test/validation-nanoparticle.rb index 7391f21..5ed70f2 100644 --- a/test/validation-nanoparticle.rb +++ b/test/validation-nanoparticle.rb @@ -113,4 +113,23 @@ class NanoparticleValidationTest < MiniTest::Test refute_nil cv.rmse end + def test_nanoparticle_fingerprint_model_with_feature_selection + algorithms = { + :descriptors => { + :method => "fingerprint", + :type => "MP2D", + }, + :similarity => { + :method => "Algorithm::Similarity.tanimoto", + :min => 0.1 + }, + } + 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 |