Added test_match_hits to compound and modified test_p_sum_support

/test_tanimoto in algorithm

2 files changed, 30 insertions, 20 deletions

diff --git a/algorithm.rb b/algorithm.rb
index 66a230b..4acfeec 100644
--- a/algorithm.rb
+++ b/algorithm.rb
@@ -28,12 +28,9 @@ class AlgorithmTest < Test::Unit::TestCase
     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_compound2] = "http://localhost/compound/InChI=1S/c1-2/h1H2"
-    params[:fingerprints] = {}
-    params[:fingerprints][params[:training_compound]] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
-    params[:fingerprints][params[:training_compound2]] = {"c:c" => 2, "O:N" => 2}
+    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[:fingerprints][params[:training_compound2]].keys + params[:fingerprints][params[:training_compound]].keys).uniq
+    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
@@ -44,32 +41,41 @@ class AlgorithmTest < Test::Unit::TestCase
   
   def test_tanimoto
     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_compound2] = "http://localhost/compound/InChI=1S/c1-2/h1H2"
-    params[:fingerprints] = {}
-    params[:fingerprints][params[:training_compound]] = {"c:c" => 6, "c:c:c" => 3, "O:O" => 2}
-    params[:fingerprints][params[:training_compound2]] = {"c:c" => 2, "O:N" => 2}
     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
-    features_b = params[:fingerprints][params[:training_compound]].keys
-    features_c = params[:fingerprints][params[:training_compound2]].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] = nil
+      params[:nr_hits] = false 
       #test without weights
       assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, nil, params), 0.5, 0.000001
-      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_b, weights, params), 0.498056105472291, 0.000001
-      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"
+      params[:nr_hits] = true
       assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_b, weights, params), 0.472823526091916, 0.000001  
-      assert_in_delta OpenTox::Algorithm::Similarity.tanimoto(features_a, features_c, weights, params), 0.470450908604158, 0.000001
-      }
-  end
+    }
+
+    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
 
 end
diff --git a/compound.rb b/compound.rb
index 048e012..5165f31 100644
--- a/compound.rb
+++ b/compound.rb
@@ -39,4 +39,8 @@ class CompoundTest < Test::Unit::TestCase
     assert_equal "CCC=C(CC)N(=O)=O", c.to_smiles
   end
 
+  def test_match_hits
+    c = OpenTox::Compound.from_smiles "N=C=C1CCC(=F=FO)C1"
+    assert_equal ({"FF"=>2, "CC"=>10, "C"=>6, "C1CCCC1"=>10, "C=C"=>2}), c.match_hits(['CC','F=F','C','C=C','FF','C1CCCC1','OO'])
+  end
 end