3 files changed, 55 insertions, 2 deletions
diff --git a/scripts/efsa2csv.rb b/scripts/efsa2csv.rb
index 56c69df..247faac 100755
--- a/scripts/efsa2csv.rb
+++ b/scripts/efsa2csv.rb
@@ -4,10 +4,11 @@ require_relative '../../lazar/lib/lazar.rb'
 
 i = 0
 db = {}
-CSV.foreach(ARGV[0]) do |row|
+CSV.foreach(ARGV[0], :encoding => 'ISO-8859-1', :col_sep => "\t") do |row|
   begin
     if i > 0 and row[11]
       c = OpenTox::Compound.from_smiles(row[11]).smiles
+      #c = row[11]
       if row[24].match(/Salmonella/i)
         if row[25].match("TA 98") or row[25].match("TA 100")
           if row[33].match(/Positiv/i)
@@ -23,6 +24,6 @@ CSV.foreach(ARGV[0]) do |row|
   i += 1
 end
 
-dm.each do |s,v|
+db.each do |s,v|
   puts [s,v].join ","
 end
diff --git a/scripts/kazius2csv.rb b/scripts/kazius2csv.rb
new file mode 100755
index 0000000..ed335b2
--- /dev/null
+++ b/scripts/kazius2csv.rb
@@ -0,0 +1,42 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar.rb'
+
+sdfs = []
+results = []
+read_result = false
+@sdf = ""
+File.readlines(ARGV[0]).each do |line|
+  if line.match %r{\$\$\$\$}
+    @sdf << line
+    sdfs << @sdf
+    @sdf = ""
+  elsif line.match ">  <Ames test categorisation>"
+    read_result = true
+  else
+      #p line
+    if read_result
+      if line.chomp == "mutagen"
+        results << 1
+      elsif line.chomp == "nonmutagen"
+        results << 0
+      else
+        results << line.chomp
+      end
+      read_result = false
+    else
+      @sdf << line
+    end
+  end
+end
+
+obconversion = OpenBabel::OBConversion.new
+obconversion.set_in_and_out_formats "sdf","can"
+obmol = OpenBabel::OBMol.new
+
+puts "SMILES,Activity"
+sdfs.each_with_index do |sdf,i|
+  obconversion.read_string obmol,sdf
+  s = obconversion.write_string(obmol).split.first
+  puts [s,results[i]].join ","
+end
+ 
diff --git a/scripts/repeated_crossvalidation.rb b/scripts/repeated_crossvalidation.rb
new file mode 100644
index 0000000..9783c03
--- /dev/null
+++ b/scripts/repeated_crossvalidation.rb
@@ -0,0 +1,10 @@
+#!/usr/bin/env ruby
+require_relative '../../lazar/lib/lazar'
+include OpenTox
+
+file = ARGV[0]
+dataset = Dataset.from_csv_file file
+model = Model::LazarRegression.create(training_dataset: dataset)
+
+rcv = Validation::RepeatedCrossValidation.create model, :repeats => 5
+puts "#{rcv.id}"