From 8d2f1c8a0f6cc9f7a481d1117bf8b3351130b1ea Mon Sep 17 00:00:00 2001 From: Christoph Helma Date: Wed, 7 Oct 2015 12:34:02 +0200 Subject: generalised fingerprints --- lib/dataset.rb | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) (limited to 'lib/dataset.rb') 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})" -- cgit v1.2.3