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author | Christoph Helma <helma@in-silico.ch> | 2015-10-08 10:43:43 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2015-10-08 10:43:43 +0200 |
commit | 1a56148aadef031c4f487bc23fda43f4ac5b7369 (patch) | |
tree | 3555c5883ed0c292b105c40c185ebba3e5bd4e3e /test/lazar-regression.rb | |
parent | 394d564699756288569169ff3e198d6d7702f092 (diff) | |
parent | e3217075b602a950a0ee995fcfa731d97b5ba3eb (diff) |
new master branch
Diffstat (limited to 'test/lazar-regression.rb')
-rw-r--r-- | test/lazar-regression.rb | 37 |
1 files changed, 37 insertions, 0 deletions
diff --git a/test/lazar-regression.rb b/test/lazar-regression.rb new file mode 100644 index 0000000..4f5a332 --- /dev/null +++ b/test/lazar-regression.rb @@ -0,0 +1,37 @@ +require_relative "setup.rb" + +class LazarRegressionTest < MiniTest::Test + + def test_weighted_average + training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" + model = Model::LazarRegression.create training_dataset, {:neighbor_algorithm_parameters => {:min_sim => 0}} + compound = Compound.from_smiles "CC(C)(C)CN" + prediction = model.predict compound + assert_equal 7.2, prediction[:value].round(1) + assert_equal 91, prediction[:neighbors].size + end + + def test_mpd_fingerprints + training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" + model = Model::LazarRegression.create training_dataset + model.neighbor_algorithm_parameters[:type] = "MP2D" + compound = Compound.from_smiles "CCCSCCSCC" + prediction = model.predict compound + assert_equal 0.02, prediction[:value].round(2) + assert_equal 3, prediction[:neighbors].size + end + + def test_local_linear_regression + skip + training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" + model = Model::LazarRegression.create training_dataset + model.update(:prediction_algorithm => "OpenTox::Algorithm::Regression.local_linear_regression") + compound = Compound.from_smiles "NC(=O)OCCC" + prediction = model.predict compound + p prediction + #assert_equal 13.6, prediction[:value].round(1) + #assert_equal 0.83, prediction[:confidence].round(2) + #assert_equal 1, prediction[:neighbors].size + end + +end |