Merge branch 'master' into development

Conflicts:
	ChangeLog

2 files changed, 15 insertions, 11 deletions

diff --git a/ChangeLog b/ChangeLog
index 8ed5b85..b45a9d7 100644
--- a/ChangeLog
+++ b/ChangeLog
@@ -8,11 +8,11 @@ v3.1.0 2012-02-24
 	* task.rb: Polling with increasing interval
 	* parser.rb: CSV up and download fixed
 	* transform.rb: routines to create machine learning data matrices
-	* algorithm.rb: SVM parameter grid search, cos similarity as algorithm, gauss() removed
+	* algorithm.rb: SVM parameter grid search, cos similarity as algorithm,	gauss() removed
 
 v3.0.1 2011-10-19
 	* feature: model registration to ontology service
 	* ontology lib gets endpoints from ontology service
 
 v3.0.0 2011-09-23
-	* datasets stored as json (with Yajl) to improve performance
\ No newline at end of file
+	* datasets stored as json (with Yajl) to improve performance
diff --git a/lib/compound.rb b/lib/compound.rb
index a08d541..b4df335 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -18,16 +18,20 @@ module OpenTox
     # @return [Compound] Compound
 		def initialize(uri=nil)
       @uri = uri
-      case @uri
-      when /InChI/ # shortcut for IST services
-        @inchi = @uri.sub(/^.*InChI/, 'InChI')
+      if (@uri =~ URI::regexp) || @uri.nil?
+        case @uri
+        when /InChI/ # shortcut for IST services
+          @inchi = @uri.sub(/^.*InChI/, 'InChI')
+        else
+          @inchi = RestClientWrapper.get(@uri, :accept => 'chemical/x-inchi').to_s.chomp if @uri
+        end
+        
+        if @uri and @inchi.to_s.size==0
+          LOGGER.warn "REMOVE ABMIT HACK: no inchi for compound "+@uri.to_s+", load via smiles"
+          @inchi = Compound.smiles2inchi(Compound.smiles(@uri))
+        end
       else
-        @inchi = RestClientWrapper.get(@uri, :accept => 'chemical/x-inchi').to_s.chomp if @uri
-      end
-      
-      if @uri and @inchi.to_s.size==0
-        LOGGER.warn "REMOVE ABMIT HACK: no inchi for compound "+@uri.to_s+", load via smiles"
-        @inchi = Compound.smiles2inchi(Compound.smiles(@uri))
+        raise "Not able to create compound with uri: #{@uri}"
       end
     end