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#!/usr/bin/env ruby
require_relative '../../lazar/lib/lazar.rb'
sdfs = []
results = []
read_result = false
@sdf = ""
File.readlines(ARGV[0]).each do |line|
if line.match %r{\$\$\$\$}
@sdf << line
sdfs << @sdf
@sdf = ""
elsif line.match "> <Ames test categorisation>"
read_result = true
else
#p line
if read_result
if line.chomp == "mutagen"
results << 1
elsif line.chomp == "nonmutagen"
results << 0
else
results << line.chomp
end
read_result = false
else
@sdf << line
end
end
end
obconversion = OpenBabel::OBConversion.new
obconversion.set_in_and_out_formats "sdf","can"
obmol = OpenBabel::OBMol.new
puts "SMILES,Activity"
sdfs.each_with_index do |sdf,i|
obconversion.read_string obmol,sdf
s = obconversion.write_string(obmol).split.first
puts [s,results[i]].join ","
end
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