bin/batch_fingerprints.rb


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#!/usr/bin/env ruby
require_relative "../lib/lazar"
File.read(ARGV[0]).each_line do |line|
  unless line.match(/SMILES/i)
    id,smi = line.chomp.split(",")
    puts smi
    c = Compound.from_smiles(smi)
    puts ([c.smiles] + c.fingerprint).join(",")
  end
end