1 files changed, 0 insertions, 19 deletions
diff --git a/unique-smiles.rb b/unique-smiles.rb
deleted file mode 100644
index d35ce90..0000000
--- a/unique-smiles.rb
+++ /dev/null
@@ -1,19 +0,0 @@
-require_relative "include.rb"
-
-input = Dataset.from_csv_file File.join(ARGV[0])
-outname = File.join(File.dirname(ARGV[0]),"#{ARGV[1]}.csv")
-
-data = []
-input.compounds.each_with_index do |cid,i|
-  c = Compound.find cid
-  # 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
-
-data.sort!{|a,b| a[1] <=> b[1]}
-
-CSV.open(outname,"w+") do |csv|
-  csv << ["SMILES","LOAEL","Dataset"]
-  data.each{|r| csv << r}
-end