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#!/usr/bin/env ruby
require_relative '../../lazar/lib/lazar'
include OpenTox
predictions = {}
warnings = {}
CSV.foreach("data/training-test-predictions.csv") do |row|
unless row[0] == "SMILES"
predictions[row[0]] = row[2]
warnings[row[0]] = row[5]
end
end
measurements = {}
CSV.foreach("data/test_log10.csv") do |row|
unless row[0] == "SMILES"
measurements[row[0]] ||= []
measurements[row[0]] << row[1]
end
end
File.open(File.join("data","predictions-measurements.csv"),"w+") do |f|
f.puts ["SMILES","LOAEL","Origin"].join ","
predictions.each do |smi,v|
if warnings[smi] == "T"
f.puts [smi,v,"Warning"].join ","
elsif warnings[smi] == "F"
f.puts [smi,v,"Prediction"].join ","
end
measurements[smi].each do |m|
f.puts [smi,m,"Measurement"].join ","
end
end
end
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