From b90720cc26d789a96fa6f7a054fe06fc8b4ef33d Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Sat, 27 Feb 2016 16:47:48 +0100 Subject: local pls regression as default regression algorithm --- test/descriptor.rb | 1 + test/lazar-regression.rb | 15 ++++++++++++++- 2 files changed, 15 insertions(+), 1 deletion(-) (limited to 'test') diff --git a/test/descriptor.rb b/test/descriptor.rb index 58149a7..28be79e 100644 --- a/test/descriptor.rb +++ b/test/descriptor.rb @@ -62,6 +62,7 @@ class DescriptorTest < MiniTest::Test assert_equal 330, result.size assert_equal 30.8723, result[2] assert_equal 5, result[328] + p result end def test_compound_descriptor_parameters diff --git a/test/lazar-regression.rb b/test/lazar-regression.rb index 9ade6d5..932b91c 100644 --- a/test/lazar-regression.rb +++ b/test/lazar-regression.rb @@ -4,7 +4,7 @@ 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}} + 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) @@ -35,4 +35,17 @@ class LazarRegressionTest < MiniTest::Test #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 + 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 -- cgit v1.2.3