diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-02-29 14:11:30 +0100 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2016-02-29 14:11:30 +0100 |
commit | 003332ad95dd4c63d0b7c00d22c73f460b163139 (patch) | |
tree | 5d0e442e3ccbebd9623a089812989682afb42631 /test/lazar-regression.rb | |
parent | c4b56b22fd6e65633deb7e52bd99865e3bee8f00 (diff) |
modular regression algorithms
Diffstat (limited to 'test/lazar-regression.rb')
-rw-r--r-- | test/lazar-regression.rb | 51 |
1 files changed, 0 insertions, 51 deletions
diff --git a/test/lazar-regression.rb b/test/lazar-regression.rb deleted file mode 100644 index ae8f725..0000000 --- a/test/lazar-regression.rb +++ /dev/null @@ -1,51 +0,0 @@ -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}, :prediction_algorithm => "OpenTox::Algorithm::Regression.weighted_average"} - compound = Compound.from_smiles "CC(C)(C)CN" - prediction = model.predict compound - assert_equal 7.2, prediction[:value].round(1) - assert_equal 88, 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 0.04, prediction[:value].round(2) - assert_equal 3, prediction[:neighbors].size - end - - def test_local_pls_regression - training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" - model = Model::LazarRegression.create training_dataset - compound = Compound.from_smiles "NC(=O)OCCC" - prediction = model.predict compound - p prediction - model.update(:prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression") - 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 - - def test_local_physchem_regression - training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" - model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") - compound = Compound.from_smiles "NC(=O)OCCC" - prediction = model.predict compound - model.update(:prediction_algorithm => "OpenTox::Algorithm::Regression.local_pls_regression") - prediction = model.predict compound - # TODO assertions - #assert_equal 13.6, prediction[:value].round(1) - #assert_equal 0.83, prediction[:confidence].round(2) - #assert_equal 1, prediction[:neighbors].size - end - -end |