diff options
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 8 |
1 files changed, 4 insertions, 4 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 9390a96..01ba036 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -23,14 +23,14 @@ post "/compound/descriptor/?" do descriptors.each do |descriptor| physchem_descriptors << PhysChem.find_by(:name => descriptor) end - result = compound.physchem physchem_descriptors - csv = result.collect{|k,v| "\"#{PhysChem.find(k).name}\",#{v}" }.join("\n") - csv = "SMILES,#{params[:identifier]}\n#{csv}" if params[:identifier] + 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 = result.collect{|k,v| {"#{PhysChem.find(k).name}" => "#{v}"}} # result.collect{|k,v| "\"#{PhysChem.find(k).name}\"" => "#{v}"}.join(",") + 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 |