From 3fe0e8c735abd2cacc138f075b5a4af0c6359724 Mon Sep 17 00:00:00 2001
From: Christoph Helma <helma@in-silico.ch>
Date: Wed, 14 Jul 2010 13:56:50 +0200
Subject: model creation working, validation report generation fails for large
 datasets

---
 lib/compound.rb | 13 ++++++++++---
 1 file changed, 10 insertions(+), 3 deletions(-)

(limited to 'lib/compound.rb')

diff --git a/lib/compound.rb b/lib/compound.rb
index 7c7c3d8..a293df0 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -1,3 +1,6 @@
+@@cactus_uri="http://cactus.nci.nih.gov/chemical/structure/"
+@@ambit_uri="http://ambit.uni-plovdiv.bg:8080/ambit2/depict/cdk?search="
+
 module OpenTox
 
 	class Compound #< OpenTox
@@ -6,7 +9,6 @@ module OpenTox
 
 		# Initialize with <tt>:uri => uri</tt>, <tt>:smiles => smiles</tt> or <tt>:name => name</tt> (name can be also an InChI/InChiKey, CAS number, etc)
 		def initialize(params)
-			@@cactus_uri="http://cactus.nci.nih.gov/chemical/structure/"
 			if params[:smiles]
 				@inchi = smiles2inchi(params[:smiles])
 				@uri = File.join(@@config[:services]["opentox-compound"],URI.escape(@inchi))
@@ -45,12 +47,17 @@ module OpenTox
 			obconversion(@inchi,'inchi','sdf')
 		end
 
-		def image
+		def gif
 			RestClientWrapper.get("#{@@cactus_uri}#{@inchi}/image")
 		end
 
+		def png
+			RestClientWrapper.get("#{@@ambit_uri}#{smiles}")
+		end
+
 		def image_uri
-			"#{@@cactus_uri}#{@inchi}/image"
+			"#{@@ambit_uri}#{smiles}"
+			#"#{@@cactus_uri}#{@inchi}/image"
 		end
 
 		# Matchs a smarts string
-- 
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