Fixed 3D calculation

2 files changed, 8 insertions, 10 deletions

diff --git a/lib/parser.rb b/lib/parser.rb
index 4b56786..73eb756 100644
--- a/lib/parser.rb
+++ b/lib/parser.rb
@@ -397,17 +397,14 @@ module OpenTox
         info = ''
         @feature_types.each do |feature,types|
           if types.uniq.size == 0
-            type = "helper#MissingFeature"
+            type = "helper#MissingFeature" # TODO: Fit to OT ontology!
           elsif types.uniq.size > 1
             type = OT.NumericFeature
           else
             type = types.first
           end
           @dataset.add_feature_metadata(feature,{RDF.type => [type]})
-          info += "\"#{@dataset.feature_name(feature)}\" detected as #{type.split('#').last}." if type
-
-          # TODO: rewrite feature values
-          # TODO if value.to_f == 0 @activity_errors << "#{id} Zero values not allowed for regression datasets - entry ignored."
+          info += "'#{@dataset.feature_name(feature)}' detected as '#{type.split('#').last}'<br>" if type
         end
 
         @dataset.metadata[OT.Info] = info 
diff --git a/lib/utils.rb b/lib/utils.rb
index f5775cf..dde80aa 100644
--- a/lib/utils.rb
+++ b/lib/utils.rb
@@ -203,11 +203,12 @@ module OpenTox
         end
         ambit_smiles_uri = OpenTox::RestClientWrapper.get(ambit_ds_uri + "/features", {:accept=> "text/uri-list"} ).chomp
 
-        # Calculate 3D for CPSA
-        if types.include? "cpsa"
-          ambit_ds_mopac_uri = OpenTox::RestClientWrapper.post(ambit_mopac_model_uri, {:dataset_uri => ambit_ds_uri}, {:accept => "text/uri-list"} ) 
-          LOGGER.debug "MOPAC dataset: #{ambit_ds_mopac_uri }"
-        end
+        # -C-a-l-c-u-l-a-t-e- -3-D- -f-o-r- -C-P-S-A-
+        # Always calculate 3D! See http://goo.gl/Tk81j
+        #if types.include? "cpsa"
+        ambit_ds_mopac_uri = OpenTox::RestClientWrapper.post(ambit_mopac_model_uri, {:dataset_uri => ambit_ds_uri}, {:accept => "text/uri-list"} ) 
+        LOGGER.debug "MOPAC dataset: #{ambit_ds_mopac_uri }"
+        #end
 
         # Get Ambit results
         ambit_result_uri = [] # 1st pos: base uri, then features