1 files changed, 39 insertions, 0 deletions
diff --git a/false_positives.rb b/false_positives.rb
new file mode 100644
index 0000000..9453679
--- /dev/null
+++ b/false_positives.rb
@@ -0,0 +1,39 @@
+#!/usr/bin/env ruby
+require "./pubchem.rb"
+
+false_positives = YAML.load_file("false_positives.yaml")
+#false_positives = []
+until false_positives.size > 100 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
+  if @compound.targets and @compound.non_targets and !(@compound.targets + @compound.non_targets).empty?
+    puts "predicting ..."
+    result[:cid] = @compound.cid
+    measured_non_targets = @compound.non_targets.collect{|t| t["Target GI"]}.compact.uniq
+    predicted_targets = @compound.predicted_targets.collect{|t| t[:target_gi] if t[:prediction] == "active"}.compact.uniq
+
+    result[:fp_targets] = {}
+    (predicted_targets & measured_non_targets).each do |gi|
+      result[:fp_targets][gi] = {:p => {:active => nil, :inactive => nil}, :measured => [], :neighbors => []}
+      result[:fp_targets][gi][:measured] = @compound.inactive_assays.select{|a| a["Target GI"] == gi}
+      result[:fp_targets][gi][:p][:active] = @compound.predicted_targets.collect{|t| t[:p_active] if t[:target_gi] == gi}.compact.uniq
+      result[:fp_targets][gi][:p][:inactive] = @compound.predicted_targets.collect{|t| t[:p_inactive] if t[:target_gi] == gi}.compact.uniq 
+
+      @compound.neighbors.select{|n| n.assays.collect{|a| a["Target GI"]}.include? gi }.each do |neighbor|
+        result[:fp_targets][gi][:neighbors] << {
+          :cid => neighbor.cid,
+          :similarity => neighbor.similarity,
+          :assays => neighbor.assays.select{|a| a["Target GI"] == gi }
+        }
+      end
+    end
+    unless result[:fp_targets].empty?
+      false_positives << result
+      File.open("false_positives.yaml","w+") {|f| f.puts false_positives.to_yaml}
+    end
+  end
+end
+