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#!/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
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