diff options
Diffstat (limited to 'lib')
| -rw-r--r-- | lib/compound.rb | 26 | ||||
| -rw-r--r-- | lib/opentox.rb | 2 |
2 files changed, 15 insertions, 13 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index 2eccdcd..be782eb 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -172,19 +172,18 @@ module OpenTox end # Convert identifier from OpenBabel input_format to OpenBabel output_format - def self.obconversion(identifier,input_format,output_format) - obconversion = OpenBabel::OBConversion.new - obmol = OpenBabel::OBMol.new - obconversion.set_in_and_out_formats input_format, output_format - obconversion.read_string obmol, identifier - case output_format - when /smi|can|inchi/ - obconversion.write_string(obmol).gsub(/\s/,'').chomp - else - obconversion.write_string(obmol) - end - end -=end + def self.obconversion(identifier,input_format,output_format) + obconversion = OpenBabel::OBConversion.new + obmol = OpenBabel::OBMol.new + obconversion.set_in_and_out_formats input_format, output_format + obconversion.read_string obmol, identifier + case output_format + when /smi|can|inchi/ + obconversion.write_string(obmol).gsub(/\s/,'').chomp + else + obconversion.write_string(obmol) + end + end @@ -222,6 +221,7 @@ module OpenTox def match(smarts_array) match_hits(smarts_array,false) end +=end end end diff --git a/lib/opentox.rb b/lib/opentox.rb index 211fc7b..0b78d7e 100644 --- a/lib/opentox.rb +++ b/lib/opentox.rb @@ -108,6 +108,8 @@ module OpenTox # Save object at webservice (replace or create object) def put wait=true, mime_type="text/plain" bad_request_error "Mime type #{mime_type} is not supported. Please use 'text/plain' (default) or 'application/rdf+xml'." unless mime_type == "text/plain" or mime_type == "application/rdf+xml" + @metadata[RDF::OT.created_at] = DateTime.now unless URI.accessible? @uri, @subjectid + @metadata[RDF::DC.modified] = DateTime.now case mime_type when 'text/plain' body = self.to_ntriples |