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authorChristoph Helma <helma@in-silico.ch>2015-10-07 12:34:02 +0200
committerChristoph Helma <helma@in-silico.ch>2015-10-07 12:34:02 +0200
commit8d2f1c8a0f6cc9f7a481d1117bf8b3351130b1ea (patch)
treee02208fee7d7548270e23aa37c7505691f3c5cde /lib/dataset.rb
parentbe95000d7c14174286ddc8f1717c4b6c46e0c1cc (diff)
generalised fingerprints
Diffstat (limited to 'lib/dataset.rb')
-rw-r--r--lib/dataset.rb4
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})"