1 files changed, 27 insertions, 0 deletions
diff --git a/test/lazar-physchem-short.rb b/test/lazar-physchem-short.rb
new file mode 100644
index 0000000..ecf8aff
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+++ b/test/lazar-physchem-short.rb
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+require_relative "setup.rb"
+
+class LazarPhyschemDescriptorTest < MiniTest::Test
+  def test_epafhm
+    # check available descriptors
+    @descriptors = OpenTox::Algorithm::Descriptor::DESCRIPTORS.keys
+    assert_equal 111,@descriptors.size,"wrong number of physchem descriptors"
+    @descriptor_values = OpenTox::Algorithm::Descriptor::DESCRIPTOR_VALUES
+
+    # select descriptors for test
+    @num_features_offset = 0
+    @descriptors.keep_if{|x| x=~/^Openbabel\./}
+    @descriptors.delete("Openbabel.L5") # TODO Openbabel.L5 does not work, investigate!!!
+    puts "Descriptors: #{@descriptors}"
+
+    # UPLOAD DATA
+    training_dataset = OpenTox::Dataset.from_csv_file File.join(DATA_DIR,"EPAFHM.medi.csv")
+    puts "Dataset: "+training_dataset.id
+#    feature_dataset = Algorithm::Descriptor.physchem training_dataset, @descriptors
+    model = Model::LazarRegression.create training_dataset#, feature_dataset
+    #p model
+    compound = Compound.from_smiles "CC(C)(C)CN"
+    prediction = model.predict compound
+    p prediction
+
+  end
+end