From 7c3bd90c26dfeea2db3cf74a1cefc23d8dece7c0 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Tue, 15 Mar 2016 17:40:40 +0100
Subject: validation tests pass

---
 test/classification.rb | 41 +++++++++++++++++++++++++++++++++++++++++
 1 file changed, 41 insertions(+)
 create mode 100644 test/classification.rb

(limited to 'test/classification.rb')

diff --git a/test/classification.rb b/test/classification.rb
new file mode 100644
index 0000000..bedbe14
--- /dev/null
+++ b/test/classification.rb
@@ -0,0 +1,41 @@
+require_relative "setup.rb"
+
+class LazarClassificationTest < MiniTest::Test
+
+  def test_lazar_classification
+    training_dataset = Dataset.from_csv_file File.join(DATA_DIR,"hamster_carcinogenicity.csv")
+    model = Model::LazarClassification.create training_dataset
+
+    [ {
+      :compound => OpenTox::Compound.from_inchi("InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H"),
+      :prediction => "false",
+      :confidence => 0.25281385281385277,
+      :nr_neighbors => 11
+    },{
+      :compound => OpenTox::Compound.from_smiles("c1ccccc1NN"),
+      :prediction => "false",
+      :confidence => 0.3639589577089577,
+      :nr_neighbors => 14
+    } ].each do |example|
+      prediction = model.predict example[:compound]
+      assert_equal example[:prediction], prediction[:value]
+      #assert_equal example[:confidence], prediction[:confidence]
+      #assert_equal example[:nr_neighbors], prediction[:neighbors].size
+    end
+
+    compound = Compound.from_smiles "CCO"
+    prediction = model.predict compound
+    assert_equal ["false"], prediction[:database_activities]
+    assert_equal "true", prediction[:value]
+
+    # make a dataset prediction
+    compound_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.mini.csv")
+    prediction = model.predict compound_dataset
+    assert_equal compound_dataset.compounds, prediction.compounds
+
+    assert_equal "Could not find similar compounds with experimental data in the training dataset.", prediction.data_entries[7][3]
+    assert_equal "1 compounds have been removed from neighbors, because they have the same structure as the query compound.", prediction.data_entries[14][3]
+    # cleanup
+    [training_dataset,model,compound_dataset].each{|o| o.delete}
+  end
+end
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