1 files changed, 24 insertions, 0 deletions
diff --git a/scripts/mazzatorta_mg_dup.rb b/scripts/mazzatorta_mg_dup.rb
new file mode 100755
index 0000000..7ca6d79
--- /dev/null
+++ b/scripts/mazzatorta_mg_dup.rb
@@ -0,0 +1,24 @@
+#!/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|
+  c = Compound.from_smiles line[0]
+  mmol = line[1].to_f
+  data[c] ||= []
+  data[c] << -Math.log10(c.mmol_to_mg(mmol)).signif(5)
+end
+File.open(File.join("data","mazzatorta_mg_dup.csv"),"w+") do |f|
+  f.puts ["SMILES","LOAEL"].join ","
+  data.each do |c,values|
+    values.uniq!
+    if values.size > 1
+      values.each do |v|
+        f.puts "#{c.smiles},#{v}"
+      end
+    end
+  end
+end