1 files changed, 18 insertions, 0 deletions
diff --git a/paper/unique-smiles.rb b/paper/unique-smiles.rb
new file mode 100644
index 0000000..d316c3f
--- /dev/null
+++ b/paper/unique-smiles.rb
@@ -0,0 +1,18 @@
+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
+  v = input.data_entries[i].first
+  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