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| author | Christoph Helma <helma@in-silico.ch> | 2016-11-10 12:23:46 +0100 |
|---|---|---|
| committer | Christoph Helma <helma@in-silico.ch> | 2016-11-10 12:23:46 +0100 |
| commit | 9e7b36613e98601de7b2ceb2d4442e11f1ae868a (patch) | |
| tree | cbb3148fb82e451505d4d864bb4547b5c2c3b33d /lib/compound.rb | |
| parent | a90047977da5a635072f2833816726eaf721aa88 (diff) | |
intermediate commit, may be defunct
Diffstat (limited to 'lib/compound.rb')
| -rw-r--r-- | lib/compound.rb | 3 |
1 files changed, 0 insertions, 3 deletions
diff --git a/lib/compound.rb b/lib/compound.rb index a399169..8a1143b 100644 --- a/lib/compound.rb +++ b/lib/compound.rb @@ -136,9 +136,6 @@ module OpenTox # @param inchi [String] smiles InChI string # @return [OpenTox::Compound] Compound def self.from_inchi inchi - # Temporary workaround for OpenBabels Inchi bug - # http://sourceforge.net/p/openbabel/bugs/957/ - # bug has not been fixed in latest git/development version #smiles = `echo "#{inchi}" | "#{File.join(File.dirname(__FILE__),"..","openbabel","bin","babel")}" -iinchi - -ocan`.chomp.strip smiles = obconversion(inchi,"inchi","can") if smiles.empty? |