1 files changed, 42 insertions, 0 deletions
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
+