#!/usr/bin/env ruby
require_relative "../lib/lazar"
model = ClassificationModel.new ARGV[0]

File.read(ARGV[1]).each_line do |line|
  if line.match(/SMILES/i)
    puts "ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors"
  else
    id,smi = line.chomp.split(",")
    puts ([id] + model.predict_smiles(smi)).join(",")
  end
end