diff options
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 9 |
1 files changed, 6 insertions, 3 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 0a90663..562baaa 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -20,19 +20,22 @@ module OpenTox @inchi = RestClient.get("#{@@cactus_uri}#{params[:name]}/stdinchi").chomp @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 @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 - @uri = params[:uri] 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') + #RestClient.get(@uri, :accept => 'chemical/x-daylight-smiles').split(/\s+/).first # fix ambit output + obconversion(@inchi,'inchi','can') end def sdf |