diff options
Diffstat (limited to 'lib/compound.rb')
-rw-r--r-- | lib/compound.rb | 3 |
1 files changed, 2 insertions, 1 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index e8f6bc4..d80f579 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -319,7 +319,8 @@ module OpenTox obconversion.read_string obmol, identifier case output_format when /smi|can|inchi/ - obconversion.write_string(obmol).gsub(/\s/,'').chomp + #obconversion.write_string(obmol).gsub(/\s/,'').chomp + obconversion.write_string(obmol).split(/\s/).first when /sdf/ # TODO: find disconnected structures # strip_salts |