From a43af9e1d26d564fdbcf089977908a19299acd5a Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Mon, 19 Aug 2019 15:25:26 +0200
Subject: sdf export fixed

---
 lib/dataset.rb | 17 +++++++++--------
 1 file changed, 9 insertions(+), 8 deletions(-)

diff --git a/lib/dataset.rb b/lib/dataset.rb
index 49208ce..7037679 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -432,19 +432,20 @@ module OpenTox
     # Convert dataset to SDF format
     # @return [String] SDF string
     def to_sdf
+
+      export_features = merged_features
+      export_features = transformed_bioactivity_features if export_features.empty? 
+      export_features = bioactivity_features if export_features.empty? 
+      export_feature = export_features.first
+
       sdf = ""
       compounds.each do |compound|
         sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n")
         sdf_lines[0] = compound.smiles
         sdf += sdf_lines.join("\n")
-        bioactivity_features.each do |f|
-          v = values(compound,f)
-          unless v.empty?
-            sdf += "\n> <#{f.name}>\n"
-            sdf += v.uniq.join ","
-            sdf += "\n"
-          end
-        end
+        sdf += "\n> <#{export_feature.name}>\n"
+        sdf += values(compound,export_feature).uniq.join ","
+        sdf += "\n"
         sdf += "\n$$$$\n"
       end
       sdf
-- 
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