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#!/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
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