#!/usr/bin/env ruby
require_relative "../../lazar/lib/lazar.rb"
training_fingerprints = `sed -n '1p' data/mutagenicity-fingerprints.csv`.chomp.split(",")
training_fingerprints.pop
puts training_fingerprints.join(",")
training_fingerprints.shift

File.readlines(File.join("pyrrolizidine-alkaloids","lazar","pa-smiles.csv")).each_with_index do |line,i|
  if i > 0
    (id,smiles) = line.chomp.split(",")
    c = Compound.new(smiles)
    out = [c.smiles]
    fp = c.fingerprint
    training_fingerprints.each do |frag|
      fp.include?(frag) ? out << 1 : out << 0
    end
    puts out.join(",")
  end
end