1 files changed, 0 insertions, 39 deletions
diff --git a/false_positives.rb b/false_positives.rb
deleted file mode 100644
index 9453679..0000000
--- a/false_positives.rb
+++ /dev/null
@@ -1,39 +0,0 @@
-#!/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
-