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#!/usr/bin/env ruby
require_relative '../../lazar/lib/lazar'
include OpenTox
csv_in = CSV.read("data/NOAEL-LOAEL_SMILES_rat_chron.csv", :encoding => 'windows-1251:utf-8')
head = csv_in.shift
data = {}
csv_in.each do |line|
smi = line[11]
mg = line[19].to_f
unless mg.to_f == 0.0
c = Compound.from_smiles smi
data[c.smiles] ||= []
data[c.smiles] << -Math.log10(mg).signif(5)
end
end
csv_in = CSV.read("data/LOAEL_mg_corrected_smiles_mmol.csv", :encoding => 'windows-1251:utf-8')
head = csv_in.shift
data = {}
csv_in.each do |line|
c = Compound.from_smiles line[0]
mmol = line[1].to_f
data[c.smiles] ||= []
data[c.smiles] << -Math.log10(c.mmol_to_mg(mmol)).signif(5)
end
File.open(File.join("data","all_mg_dup.csv"),"w+") do |f|
f.puts ["SMILES","LOAEL"].join ","
data.each do |smi,values|
values.uniq!
if values.size > 1
values.each do |v|
f.puts "#{smi},#{v}"
end
end
end
end
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