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#!/usr/bin/env ruby
require_relative '../../lazar/lib/lazar'
include OpenTox
csv_in = CSV.read(ARGV[0], :encoding => 'windows-1251:utf-8')
head = csv_in.shift
data = []
csv_in.each do |line|
smi = line[11]
mg = line[19]
unless mg.to_f == 0.0
c = Compound.from_smiles smi
# round to 5 significant digits in order to detect duplicates
mmol = c.mg_to_mmol(mg.to_f).signif(5)
data << [c.smiles, mmol,"swiss"]
end
end
data.sort!{|a,b| a[1] <=> b[1]}
File.open(File.join("data","swiss.csv"),"w+") do |f|
f.puts ["SMILES","LOAEL","Dataset"].join ","
f.puts data.collect{|row| row.join ","}.join "\n"
end
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