1 files changed, 18 insertions, 16 deletions
diff --git a/test/lazar-physchem-short.rb b/test/lazar-physchem-short.rb
index e74a4b9..59d8112 100644
--- a/test/lazar-physchem-short.rb
+++ b/test/lazar-physchem-short.rb
@@ -2,27 +2,29 @@ require_relative "setup.rb"
 
 class LazarPhyschemDescriptorTest < MiniTest::Test
   def test_epafhm
-    skip "Physchem Regression not yet implemented."
-    # 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}"
+    @descriptors = OpenTox::Algorithm::Descriptor::OBDESCRIPTORS.keys
+    refute_empty @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
+    feature_dataset = Algorithm::Descriptor.physchem training_dataset, @descriptors
+    scaled_feature_dataset = feature_dataset.scale
+    model = Model::LazarRegression.create training_dataset
+    model.neighbor_algorithm = "physchem_neighbors"
+    model.neighbor_algorithm_parameters = {
+      :feature_calculation_algorithm => "OpenTox::Algorithm::Descriptor.physchem",
+      :descriptors => @descriptors,
+      :feature_dataset_id => scaled_feature_dataset.id,
+      :min_sim => 0.3
+    }
+    model.save
     compound = Compound.from_smiles "CC(C)(C)CN"
     prediction = model.predict compound
-    p prediction
-
+    refute_nil prediction[:value]
+    refute_nil prediction[:confidence]
+    prediction[:neighbors].each do |line|
+      assert_operator line[1], :>, 0.3
+    end
   end
 end