From ea0864ae89d57839177c850e3b473f0aa5987474 Mon Sep 17 00:00:00 2001
From: "helma@in-silico.ch" <helma@in-silico.ch>
Date: Mon, 17 Sep 2018 16:54:23 +0200
Subject: smiles as identifier for sdf export

---
 lib/dataset.rb | 4 +++-
 1 file changed, 3 insertions(+), 1 deletion(-)

diff --git a/lib/dataset.rb b/lib/dataset.rb
index b32d526..4e504de 100644
--- a/lib/dataset.rb
+++ b/lib/dataset.rb
@@ -139,7 +139,9 @@ module OpenTox
     # @return [String]
     def to_sdf
       substances.each do |substance|
-        puts substance.sdf.sub(/\$\$\$\$\n/,"")
+        sdf_lines = substance.sdf.sub(/\$\$\$\$\n/,"").split("\n")
+        sdf_lines[0] = substance.smiles
+        puts sdf_lines.join("\n")
         features.each do |f|
           puts "> <#{f.name}>"
           puts values(substance,f).uniq.join ","
-- 
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