diff options
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 64 |
1 files changed, 64 insertions, 0 deletions
diff --git a/lib/compound.rb b/lib/compound.rb new file mode 100644 index 0000000..01ba036 --- /dev/null +++ b/lib/compound.rb @@ -0,0 +1,64 @@ +# 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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