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path: root/bin/batch_padel_classification.rb
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#!/usr/bin/env ruby
require_relative "../lib/lazar"
model = ClassificationModel.new ARGV[0]
model.predict_file ARGV[1]
=begin
File.read(ARGV[1]).each_line do |line|
  if line.match(/Name/i)
    file_descriptors = line.chomp.split(";")
    model_descriptors = File.read(File.join(ARGV[0],"independent_variable_names")).chomp.split(",").collect{|d| d.gsub('"','')}
    common_descriptors = model_descriptors & file_descriptors
    puts "ID,SMILES,experimental,classification,probability(0),probability(1),max_similarity,nr_neighbors"
  else
    descriptor_values = []
      line.chomp.split(",")
    descriptor_values.shift
    puts ([id] + model.predict_smiles(smi)).join(",")
  end
end

=end