diff options
author | Christoph Helma <helma@in-silico.ch> | 2015-10-07 12:34:02 +0200 |
---|---|---|
committer | Christoph Helma <helma@in-silico.ch> | 2015-10-07 12:34:02 +0200 |
commit | 8d2f1c8a0f6cc9f7a481d1117bf8b3351130b1ea (patch) | |
tree | e02208fee7d7548270e23aa37c7505691f3c5cde /lib/dataset.rb | |
parent | be95000d7c14174286ddc8f1717c4b6c46e0c1cc (diff) |
generalised fingerprints
Diffstat (limited to 'lib/dataset.rb')
-rw-r--r-- | lib/dataset.rb | 4 |
1 files changed, 2 insertions, 2 deletions
diff --git a/lib/dataset.rb b/lib/dataset.rb index 7c8ab44..60f3bb5 100644 --- a/lib/dataset.rb +++ b/lib/dataset.rb @@ -266,8 +266,8 @@ module OpenTox end compounds.duplicates.each do |compound| positions = [] - compounds.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi == compound.inchi} - warnings << "Duplicate compound #{compound.inchi} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments." + compounds.each_with_index{|c,i| positions << i+1 if !c.blank? and c.inchi and c.inchi == compound.inchi} + warnings << "Duplicate compound #{compound.smiles} at rows #{positions.join(', ')}. Entries are accepted, assuming that measurements come from independent experiments." end $logger.debug "Value parsing: #{Time.now-time} (Compound creation: #{compound_time})" |