From 3d65a42cf68bd5128666d810ec3c29673624ee5d Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Tue, 2 Feb 2010 17:00:48 +0100 Subject: centralized database configuration --- lib/compound.rb | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) (limited to 'lib/compound.rb') 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 -- cgit v1.2.3