diff options
author | Christoph Helma <helma@in-silico.ch> | 2016-10-05 14:43:18 +0200 |
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committer | Christoph Helma <helma@in-silico.ch> | 2016-10-05 14:43:18 +0200 |
commit | ec87f7e079f3a7ef8ea6a0fa57f3b40e81ecaed0 (patch) | |
tree | 5ff8415a0a55842e9c39ccacb1dafbf6a4f19a23 /test/regression.rb | |
parent | 016403f7db0dedf8237f29af41312b5ff2720c30 (diff) |
classification and regression tests
Diffstat (limited to 'test/regression.rb')
-rw-r--r-- | test/regression.rb | 25 |
1 files changed, 19 insertions, 6 deletions
diff --git a/test/regression.rb b/test/regression.rb index dff0518..4c21450 100644 --- a/test/regression.rb +++ b/test/regression.rb @@ -4,7 +4,15 @@ class LazarRegressionTest < MiniTest::Test def test_weighted_average training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv" - model = Model::LazarRegression.create training_dataset.features.first, training_dataset, {:neighbor_algorithm_parameters => {:min_sim => 0}, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average"} + algorithms = { + :similarity => { + :min => 0 + }, + :prediction => { + :method => "Algorithm::Regression.weighted_average", + }, + } + model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms compound = Compound.from_smiles "CC(C)(C)CN" prediction = model.predict compound assert_equal -0.86, prediction[:value].round(2) @@ -13,17 +21,22 @@ class LazarRegressionTest < MiniTest::Test def test_mpd_fingerprints training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv" - model = Model::LazarRegression.create training_dataset.features.first, training_dataset - model.neighbor_algorithm_parameters[:type] = "MP2D" + algorithms = { + :descriptors => { + :method => "fingerprint", + :type => "MP2D" + } + } + model = Model::Lazar.create training_dataset: training_dataset, algorithms: algorithms compound = Compound.from_smiles "CCCSCCSCC" prediction = model.predict compound - assert_equal 1.37, prediction[:value].round(2) assert_equal 3, prediction[:neighbors].size + assert_equal 1.37, prediction[:value].round(2) end def test_local_fingerprint_regression training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv" - model = Model::LazarRegression.create(training_dataset.features.first, training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") + model = Model::Lazar.create training_dataset: training_dataset compound = Compound.from_smiles "NC(=O)OCCC" prediction = model.predict compound refute_nil prediction[:value] @@ -34,7 +47,7 @@ class LazarRegressionTest < MiniTest::Test def test_local_physchem_regression skip # TODO: fix training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi_log10.csv" - model = Model::LazarRegression.create(training_dataset.features.first, training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") + model = Model::Lazar.create(training_dataset.features.first, training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_physchem_regression") compound = Compound.from_smiles "NC(=O)OCCC" prediction = model.predict compound refute_nil prediction[:value] |