development branch mergedv0.9.3

1 files changed, 43 insertions, 0 deletions

diff --git a/test/regression.rb b/test/regression.rb
new file mode 100644
index 0000000..ad460b5
--- /dev/null
+++ b/test/regression.rb
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+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.local_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_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")
+    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]
+  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
+    refute_nil prediction[:value]
+  end
+
+end