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require 'rubygems'
require 'sinatra'
require 'rest_client'
require 'sinatra/url_for'
mime :smiles, "chemical/x-daylight-smiles"
mime :inchi, "chemical/x-inchi"
mime :sdf, "chemical/x-mdl-sdfile"
mime :image, "image/gif"
mime :names, "text/plain"
CACTUS_URI="http://cactus.nci.nih.gov/chemical/structure/"
get '/' do
status 404
"No index available for this component."
end
get '/*.*' do
begin
identifier = params[:splat][0]
format = params[:splat][1]
case format
when 'smiles'
RestClient.get "#{CACTUS_URI}#{identifier}/smiles"
when 'inchikey'
RestClient.get "#{CACTUS_URI}#{identifier}/stdinchikey"
when 'inchi'
RestClient.get "#{CACTUS_URI}#{identifier}/stdinchi"
when 'sdf'
RestClient.get "#{CACTUS_URI}#{identifier}/sdf"
when 'names'
RestClient.get "#{CACTUS_URI}#{identifier}/names"
when 'image'
RestClient.get "#{CACTUS_URI}#{identifier}/image"
else
status 400
"Cannot provide #{format}."
end
rescue
status 404
"Cannot find #{identifier}."
end
end
# TODO: select format by media type
# default format is smiles
get '/:identifier' do
begin
RestClient.get "#{CACTUS_URI}#{params[:identifier]}/smiles"
rescue
status 404
"Cannot find #{params[:identifier]}."
end
end
# return canonical uri
post '/' do
begin
inchikey = RestClient.get "#{CACTUS_URI}#{params[:name]}/stdinchikey"
inchikey.chomp!
if inchikey.match(/\n/)
status 400
"More than one structure found for #{params[:identifier]}."
else
url_for("/", :full) + inchikey
end
rescue
status 500
"Cannot find an InChI Key for #{params[:name]}."
end
end
delete '/*' do
status 404
"Cannot delete - compounds are not stored permanently"
end
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