1 files changed, 19 insertions, 0 deletions
diff --git a/scripts/noael_loael2mmol.rb b/scripts/noael_loael2mmol.rb
new file mode 100755
index 0000000..3d79aae
--- /dev/null
+++ b/scripts/noael_loael2mmol.rb
@@ -0,0 +1,19 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+csv_in =  CSV.read(ARGV[0], :encoding => 'windows-1251:utf-8')
+head = csv_in.shift
+data = []
+csv_in.each do |line|
+  smi = line[11]
+  mg = line[19]
+  unless mg.to_f == 0.0
+    c = Compound.from_smiles smi
+    # round to 5 significant digits in order to detect duplicates 
+    mmol = c.mg_to_mmol(mg.to_f).signif(5)
+    data << [c.smiles, mmol,"swiss"]
+  end
+end
+data.sort!{|a,b| a[1] <=> b[1]}
+puts ["SMILES","LOAEL","Dataset"].join ","
+puts data.collect{|row| row.join ","}.join "\n"