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Diffstat (limited to 'paper/unique-smiles.rb')
| -rw-r--r-- | paper/unique-smiles.rb | 3 |
1 files changed, 2 insertions, 1 deletions
diff --git a/paper/unique-smiles.rb b/paper/unique-smiles.rb index d316c3f..d35ce90 100644 --- a/paper/unique-smiles.rb +++ b/paper/unique-smiles.rb @@ -6,7 +6,8 @@ outname = File.join(File.dirname(ARGV[0]),"#{ARGV[1]}.csv") data = [] input.compounds.each_with_index do |cid,i| c = Compound.find cid - v = input.data_entries[i].first + # round to 5 significant digits in order to detect duplicates + v = input.data_entries[i].first.signif(5) data << [c.smiles,v,ARGV[1]] end |