1 files changed, 35 insertions, 0 deletions
diff --git a/validation.rb b/validation.rb
new file mode 100644
index 0000000..0e95fc3
--- /dev/null
+++ b/validation.rb
@@ -0,0 +1,35 @@
+#!/usr/bin/env ruby
+require "./pubchem.rb"
+
+until Dir["./validation/*.yaml"].size > 1000 do
+#100.times do
+  result = {}
+  @compound = OpenTox::PubChemCompound.new
+  # http://www.ncbi.nlm.nih.gov/sites/entrez?term=all%5Bfilt%5D&cmd=search&db=pccompound
+  @compound.cid = Random.new.rand(1..35611104)
+  puts @compound.cid
+  unless File.exists?  "./validation/#{@compound.cid}.yaml"
+    if (@compound.targets + @compound.non_targets).size > 0
+    #if @compound.assays#.empty?
+      begin
+        puts "predicting ..."
+        result[:cid] = @compound.cid
+        result[:measured] = {}
+        result[:predicted] = {}
+        result[:measured][:active] = @compound.targets.collect{|t| t["Target GI"]}.compact.uniq
+        result[:measured][:inactive] = @compound.non_targets.collect{|t| t["Target GI"]}.compact.uniq
+        result[:predicted][:active] = @compound.predicted_targets.collect{|t| t[:target_gi] if t[:prediction] == "active"}.compact.uniq
+        result[:predicted][:inactive] = @compound.predicted_targets.collect{|t| t[:target_gi] if t[:prediction] == "inactive"}.compact.uniq
+        result[:predicted][:p] = {}
+        @compound.predicted_targets.each do |t|
+          result[:predicted][:p][t[:target_gi]] = {}
+          result[:predicted][:p][t[:target_gi]][:p_active] = t[:p_active]
+          result[:predicted][:p][t[:target_gi]][:p_inactive] = t[:p_inactive]
+        end
+        File.open("./validation/#{@compound.cid}.yaml","w+"){|f| f.puts result.to_yaml}
+        puts result.to_yaml
+      rescue
+      end
+    end
+  end
+end