physchem crossvalidation fixed, test_compound_descriptor_parameters assertions fixed

3 files changed, 14 insertions, 3 deletions

diff --git a/lib/regression.rb b/lib/regression.rb
index 691f903..2eaae73 100644
--- a/lib/regression.rb
+++ b/lib/regression.rb
@@ -94,7 +94,7 @@ module OpenTox
             data_frame[0][i] = act
             n["tanimoto"] ?  weights << n["tanimoto"] : weights << 1.0 # TODO cosine ?
             neighbor.physchem_descriptors.each do |pid,values| 
-              values = [values] if values.is_a? Float
+              values = [values] unless values.is_a? Array
               values.uniq!
               warn "More than one value for '#{Feature.find(pid).name}': #{values.join(', ')}. Using the median." unless values.size == 1
               j = pc_ids.index(pid)+1
diff --git a/test/descriptor.rb b/test/descriptor.rb
index 7c2cf8b..cd0c1ff 100644
--- a/test/descriptor.rb
+++ b/test/descriptor.rb
@@ -63,10 +63,21 @@ class DescriptorTest < MiniTest::Test
   end
 
   def test_compound_descriptor_parameters
+    PhysChem.descriptors
     c = OpenTox::Compound.from_smiles "CC(=O)CC(C)C#N"
     result = c.physchem [ "Openbabel.logP", "Cdk.AtomCount.nAtom", "Joelib.LogP" ].collect{|d| PhysChem.find_or_create_by(:name => d)}
     assert_equal 3, result.size
-    assert_equal [1.12518, 17.0, 2.65908], result.values.collect{|v| v.round 5}
+    result.each do |fid,v|
+      feature = Feature.find(fid)
+      case feature.name
+      when "Openbabel.logP"
+        assert_equal 1.12518, v.round(5)
+      when "Cdk.AtomCount.nAtom"
+        assert_equal 17.0, v.round(5)
+      when "Joelib.LogP"
+        assert_equal 2.65908, v.round(5)
+      end
+    end
   end
 
 end
diff --git a/test/validation.rb b/test/validation.rb
index 8ebb52c..ed19fee 100644
--- a/test/validation.rb
+++ b/test/validation.rb
@@ -17,7 +17,7 @@ class ValidationTest < MiniTest::Test
     model = Model::LazarRegression.create dataset.features.first, dataset
     cv = RegressionCrossValidation.create model
     assert cv.rmse < 1.5, "RMSE #{cv.rmse} should be larger than 1.5, this may occur due to an unfavorable training/test set split"
-    assert cv.mae < 1, "MAE #{cv.mae} should be larger than 1, this may occur due to an unfavorable training/test set split"
+    assert cv.mae < 1, "MAE #{cv.mae} should be smaller than 1, this may occur due to an unfavorable training/test set split"
   end
 
   # parameters