From f850712765a67bf31b1327401e3eddf59e3e6f50 Mon Sep 17 00:00:00 2001
From: ch <ch@ch.in-silico.ch>
Date: Sun, 12 Jul 2015 12:14:13 +0200
Subject: initial dataset tests

---
 lib/compound.rb | 19 ++++++++++++-------
 1 file changed, 12 insertions(+), 7 deletions(-)

(limited to 'lib/compound.rb')

diff --git a/lib/compound.rb b/lib/compound.rb
index f63e127..82ea94e 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -5,8 +5,13 @@ module OpenTox
   # Ruby wrapper for OpenTox Compound Webservices (http://opentox.org/dev/apis/api-1.2/structure).
   class Compound
 
+    def initialize uri
+      @data = {}
+      @data["uri"] = uri
+    end
+
     def ==(c)
-      @uri == c.uri
+      @data["uri"] == c.uri
     end
 
     # Create a compound from smiles string
@@ -45,25 +50,25 @@ module OpenTox
     # Get InChI
     # @return [String] InChI string
     def inchi
-      @inchi ||= RestClientWrapper.get(@uri,{},{:accept => 'chemical/x-inchi'}).chomp
+      @inchi ||= RestClientWrapper.get(@data["uri"],{},{:accept => 'chemical/x-inchi'}).chomp
     end
 
     # Get InChIKey
     # @return [String] InChI string
     def inchikey
-      @inchikey ||= RestClientWrapper.get(@uri,{},{:accept => 'chemical/x-inchikey'}).chomp
+      @inchikey ||= RestClientWrapper.get(@data["uri"],{},{:accept => 'chemical/x-inchikey'}).chomp
     end
 
     # Get (canonical) smiles
     # @return [String] Smiles string
     def smiles
-      @smiles ||= RestClientWrapper.get(@uri,{},{:accept => 'chemical/x-daylight-smiles'}).chomp
+      @smiles ||= RestClientWrapper.get(@data["uri"],{},{:accept => 'chemical/x-daylight-smiles'}).chomp
     end
 
     # Get sdf
     # @return [String] SDF string
     def sdf
-      RestClientWrapper.get(@uri,{},{:accept => 'chemical/x-mdl-sdfile'}).chomp
+      RestClientWrapper.get(@data["uri"],{},{:accept => 'chemical/x-mdl-sdfile'}).chomp
     end
 
     # Get gif image
@@ -77,13 +82,13 @@ module OpenTox
     #   image = compound.png
     # @return [image/png] Image data
     def png
-      RestClientWrapper.get(File.join @uri, "image")
+      RestClientWrapper.get(File.join @data["uri"], "image")
     end
 
     # Get URI of compound image
     # @return [String] Compound image URI
     def image_uri
-      File.join @uri, "image"
+      File.join @data["uri"], "image"
     end
 
     # Get all known compound names. Relies on an external service for name lookups.
-- 
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