diff options
| author | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-05 17:06:46 +0200 |
|---|---|---|
| committer | helma@in-silico.ch <helma@in-silico.ch> | 2018-10-05 17:06:46 +0200 |
| commit | e718cf76f32fb29d6c7c3732ec82f35b0da49122 (patch) | |
| tree | d72323ef501ed3122a11fbca9e2bb8b653e29f23 /lib/compound.rb | |
| parent | ea0864ae89d57839177c850e3b473f0aa5987474 (diff) | |
sdf import, csv files with id column
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 |