1 files changed, 67 insertions, 0 deletions
diff --git a/algorithm.rb b/algorithm.rb
index 772979b..6cecfca 100644
--- a/algorithm.rb
+++ b/algorithm.rb
@@ -24,5 +24,72 @@ class AlgorithmTest < Test::Unit::TestCase
     end
   end
 
+  def test_p_sum_support
+    params = {}
+    params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
+    params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
+    params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
+    params[:weights] = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
+    params[:features] = (params[:compound_features_hits].keys + params[:training_compound_features_hits].keys).uniq
+    2.times{
+      params[:mode] = "min"
+      assert_in_delta OpenTox::Algorithm.p_sum_support(params), 12.8762796504849, 0.00001
+      params[:mode] = "max"
+      assert_in_delta OpenTox::Algorithm.p_sum_support(params), 18.8034091184372, 0.00001
+    }
+  end
+  
+  def test_tanimoto
+    params = {}
+    params[:training_compound] = "http://localhost/compound/InChI=1S/CH2O/c1-2/h1H2"
+    weights = { "c:c" => 0.95, "c:c:c" => 0.96, "O:N" => 0.97, "O:O" => 0.98}
+    params[:compound_features_hits] = { "c:c" => 10, "c:c:c" => 5, "O:N" => 2}
+    features_a = params[:compound_features_hits].keys
+    params[:training_compound_features_hits] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
+    features_b = params[:training_compound_features_hits].keys
+    2.times{
+      params[:nr_hits] = false 
+      #test without weights
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001
+      
+      #test with weights
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.498056105472291, 0.000001
+
+      #test with weights and nr_hits true
+      params[:nr_hits] = true
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.472823526091916, 0.000001  
+    }
+
+    params[:training_compound_features_hits] = {"c:c" => 2, "O:N" => 2}
+    features_c = params[:training_compound_features_hits].keys
 
+    2.times{
+      params[:nr_hits] = false
+      #test without weights
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, nil, params), 0.666666666666667, 0.000001
+      
+      #test with weights
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.666545393630348, 0.000001
+
+      #test with weights and nr_hits true
+      params[:nr_hits] = true
+      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.235749338271022, 0.000001
+    }
+  end
+=begin
+  def test_clustering
+    # Parameters
+    dataset_uri         = @@classification_training_dataset.uri
+    query_compound      = OpenTox::Compound.from_smiles("O1COc2cc(ccc12)C")
+
+    c = OpenTox::Algorithm::Similarity::StructuralClustering.new dataset_uri
+    cluster_datasets = Array.new
+    if c.trained? 
+      c.get_clusters query_compound.uri 
+      cluster_datasets = c.target_clusters_array
+    end
+    assert_equal cluster_datasets.size, 2
+
+  end
+=end
 end