diff options
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 26 |
1 files changed, 13 insertions, 13 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index a278244..d33c48e 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -171,19 +171,18 @@ 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 @@ -221,6 +220,7 @@ module OpenTox def match(smarts_array) match_hits(smarts_array,false) end +=end end end |