diff options
Diffstat (limited to 'validation.rb')
| -rw-r--r-- | validation.rb | 35 |
1 files changed, 0 insertions, 35 deletions
diff --git a/validation.rb b/validation.rb deleted file mode 100644 index 0e95fc3..0000000 --- a/validation.rb +++ /dev/null @@ -1,35 +0,0 @@ -#!/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 |