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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 or descriptor ID (e.G.: Openbabel.HBA1, 5755f8eb3cf99a00d8fedf2f)
# @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 PhysChem.find_by(:name => params[:descriptor]).to_json if PhysChem::DESCRIPTORS.include?(params[:descriptor])
return PhysChem.find(params[:descriptor]).to_json if PhysChem.find(params[:descriptor])
else
return PhysChem::DESCRIPTORS.collect{|k, v| "#{k}: #{v}\n"} unless params[:descriptor]
return PhysChem::DESCRIPTORS[params[:descriptor]] if PhysChem::DESCRIPTORS.include?(params[:descriptor])
return "#{PhysChem.find(params[:descriptor]).name}: #{PhysChem.find(params[:descriptor]).description}" if PhysChem.find(params[:descriptor])
end
end
post "/compound/descriptor/?" do
bad_request_error "Missing Parameter " unless params[:identifier] && params[:descriptor]
descriptors = params['descriptor'].split(',')
compound = Compound.from_smiles params[:identifier]
physchem_descriptors = []
descriptors.each do |descriptor|
physchem_descriptors << PhysChem.find_by(:name => descriptor)
end
result = compound.calculate_properties physchem_descriptors
csv = (0..result.size-1).collect{|i| "\"#{physchem_descriptors[i].name}\",#{result[i]}"}.join("\n")
csv = "SMILES,\"#{params[:identifier]}\"\n#{csv}" if params[:identifier]
case @accept
when "text/csv","application/csv"
return csv
when "application/json"
result_hash = (0..result.size-1).collect{|i| {"#{physchem_descriptors[i].name}" => "#{result[i]}"}}
data = {"compound" => {"SMILES" => "#{params[:identifier]}"}}
data["compound"]["InChI"] = "#{compound.inchi}" if compound.inchi
data["compound"]["results"] = result_hash
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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