From 2dc66aef3b7932105868ee8c7d32ad975e142d1b Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Thu, 13 Oct 2016 19:48:21 +0200
Subject: compound tests fixed

---
 lib/caret.rb    | 4 ++--
 lib/compound.rb | 5 ++---
 2 files changed, 4 insertions(+), 5 deletions(-)

(limited to 'lib')

diff --git a/lib/caret.rb b/lib/caret.rb
index 886e2f9..df86093 100644
--- a/lib/caret.rb
+++ b/lib/caret.rb
@@ -30,8 +30,8 @@ module OpenTox
             R.eval "model <- train(activities ~ ., data = data, method = '#{method}', na.action = na.pass, allowParallel=TRUE)"
           rescue => e
             $logger.debug "R caret model creation error for:"
-            $logger.debug JSON.pretty_generate(dependent_variables)
-            $logger.debug JSON.pretty_generate(independent_variables)
+            $logger.debug dependent_variables
+            $logger.debug independent_variables
             return {:value => nil, :warning => "R caret model cration error."}
           end
           begin
diff --git a/lib/compound.rb b/lib/compound.rb
index b47364c..6c53cde 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -300,9 +300,8 @@ module OpenTox
     # Calculate molecular weight of Compound with OB and store it in object
     # @return [Float] molecular weight
     def molecular_weight
-      mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW").id.to_s
-      calculate_properties unless properties[mw_feature]
-      properties[mw_feature]
+      mw_feature = PhysChem.find_or_create_by(:name => "Openbabel.MW")
+      calculate_properties([mw_feature]).first
     end
 
     private
-- 
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