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# Get a list of a single or all descriptors
# @param [Header] Accept one of text/plain, application/json
# @param [Path] Descriptor name (e.G.: Openbabel.HBA1)
# @return [text/plain, application/json] list of all prediction models
get "/compound/descriptor/?:descriptor?" do
case @accept
when "application/json"
return "#{JSON.pretty_generate PhysChem::DESCRIPTORS} " unless params[:descriptor]
return {params[:descriptor] => PhysChem::DESCRIPTORS[params[:descriptor]]}.to_json
else
return PhysChem::DESCRIPTORS.collect{|k, v| "#{k}: #{v}\n"} unless params[:descriptor]
return PhysChem::DESCRIPTORS[params[:descriptor]]
end
end
post "/compound/descriptor/?" do
bad_request_error "Missing Parameter " unless params[:identifier] && params[:descriptor]
descriptor = params['descriptor'].split(',')
compound = Compound.from_smiles params[:identifier]
d = compound.physchem descriptor
csv = d.to_csv
csv = "SMILES,#{params[:descriptor]}\n#{params[:identifier]},#{csv}" if params[:identifier]
case @accept
when "application/csv"
return csv
when "application/json"
lines = CSV.parse(csv)
keys = lines.delete lines.first
data = lines.collect{|values|Hash[keys.zip(values)]}
return JSON.pretty_generate(data)
end
end
get %r{/compound/(.+)} do |inchi|
bad_request_error "Input parameter #{inchi} is not an InChI" unless inchi.match(/^InChI=/)
compound = Compound.from_inchi URI.unescape(inchi)
response['Content-Type'] = @accept
case @accept
when "application/json"
return JSON.pretty_generate JSON.parse(compound.to_json)
when "chemical/x-daylight-smiles"
return compound.smiles
when "chemical/x-inchi"
return compound.inchi
when "chemical/x-mdl-sdfile"
return compound.sdf
when "chemical/x-mdl-molfile"
when "image/png"
return compound.png
when "image/svg+xml"
return compound.svg
when "text/plain"
return "#{compound.names}\n"
else
return compound.inspect
end
end
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