centralized database configuration

1 files changed, 5 insertions, 5 deletions

diff --git a/lib/compound.rb b/lib/compound.rb
index 562baaa..56646c0 100644
--- a/lib/compound.rb
+++ b/lib/compound.rb
@@ -21,20 +21,20 @@ module OpenTox
 				@uri = File.join(@@config[:services]["opentox-compound"],URI.escape(@inchi))
 			elsif params[:uri]
 				@uri = params[:uri]
-				if params[:uri].match(/InChI/) # shortcut for IST services
+				case params[:uri]
+				when /ambit/ # Ambit does not deliver InChIs reliably
+					smiles = RestClient.get @uri, :accept => 'chemical/x-daylight-smiles'
+					@inchi = obconversion(smiles,'smi','inchi')
+				when /InChI/ # shortcut for IST services
 					@inchi = params[:uri].sub(/^.*InChI/, 'InChI')
 				else
 					@inchi = RestClient.get @uri, :accept => 'chemical/x-inchi'
-					# AMBIT does not provide InChIs
-					#smiles = RestClient.get(@uri, :accept => 'chemical/x-daylight-smiles').split(/\s+/).first # fix ambit output
-					#@inchi = obconversion(smiles,'smi','inchi')
 				end
 			end
 		end
 
 		# Get the (canonical) smiles
 		def smiles
-			#RestClient.get(@uri, :accept => 'chemical/x-daylight-smiles').split(/\s+/).first # fix ambit output
 			obconversion(@inchi,'inchi','can')
 		end