scripts/tensorflow-pa-predictions.rb


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#!/usr/bin/env ruby

smiles = {}
lines = File.readlines(ARGV[1])
lines.shift
lines.each do |line|
  cid,smi = line.chomp.split(",")
  smiles[cid] = smi
end

lines = File.readlines(ARGV[0])
lines.shift
lines.each do |line|
  id,prob = line.chomp.split(",")
  prob.to_f < 0.5 ? pred = 0 : pred = 1
  if id.match(/^\d+$/)
    puts [smiles[id],pred].join(",")
  else
    if smiles.values.include? id
      puts [id,pred].join(",")
    else
      cansmi = `echo "#{id}" | obabel -ismi - -ocan | tr -d "\t"`.chomp
      puts [cansmi,pred].join(",")
    end
  end
end