diff options
| author | Christoph Helma <helma@in-silico.ch> | 2016-04-28 12:19:48 +0200 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-04-28 12:19:48 +0200 |
| commit | 79238bddb59607aa9f759caa9e3c8db176709703 (patch) | |
| tree | e9c28634812a868215f742f333055d5f3030e0ac /test | |
| parent | acf19c81e345ceccde834653a0f0edce27827958 (diff) | |
compound validations fixed
Diffstat (limited to 'test')
| -rw-r--r-- | test/regression.rb | 9 | ||||
| -rw-r--r-- | test/setup.rb | 4 |
2 files changed, 6 insertions, 7 deletions
diff --git a/test/regression.rb b/test/regression.rb index ad460b5..6d461ed 100644 --- a/test/regression.rb +++ b/test/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}, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average"} + model = Model::LazarRegression.create training_dataset.features.first, training_dataset, {:neighbor_algorithm_parameters => {:min_sim => 0}, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_weighted_average"} compound = Compound.from_smiles "CC(C)(C)CN" prediction = model.predict compound assert_equal 7.2, prediction[:value].round(1) @@ -13,7 +13,7 @@ class LazarRegressionTest < MiniTest::Test def test_mpd_fingerprints training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" - model = Model::LazarRegression.create training_dataset + model = Model::LazarRegression.create training_dataset.features.first, training_dataset model.neighbor_algorithm_parameters[:type] = "MP2D" compound = Compound.from_smiles "CCCSCCSCC" prediction = model.predict compound @@ -23,10 +23,9 @@ class LazarRegressionTest < MiniTest::Test def test_local_fingerprint_regression training_dataset = Dataset.from_csv_file "#{DATA_DIR}/EPAFHM.medi.csv" - model = Model::LazarRegression.create(training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") + model = Model::LazarRegression.create(training_dataset.features.first, training_dataset, :prediction_algorithm => "OpenTox::Algorithm::Regression.local_fingerprint_regression") compound = Compound.from_smiles "NC(=O)OCCC" prediction = model.predict compound - p prediction refute_nil prediction[:value] refute_nil prediction[:prediction_interval] refute_empty prediction[:neighbors] @@ -34,7 +33,7 @@ class LazarRegressionTest < MiniTest::Test 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") + model = Model::LazarRegression.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] diff --git a/test/setup.rb b/test/setup.rb index 6c97282..e7c32b4 100644 --- a/test/setup.rb +++ b/test/setup.rb @@ -5,5 +5,5 @@ require_relative '../lib/lazar.rb' include OpenTox TEST_DIR ||= File.expand_path(File.dirname(__FILE__)) DATA_DIR ||= File.join(TEST_DIR,"data") -#$mongo.database.drop -#$gridfs = $mongo.database.fs +$mongo.database.drop +$gridfs = $mongo.database.fs |