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#!/usr/bin/env ruby
require_relative '../lib/lazar'
include OpenTox
newfile = ARGV[0].sub(/.csv/,"_log10.csv")
p newfile
CSV.open(newfile, "wb") do |csv|
i = 1
CSV.read(ARGV[0]).each do |line|
smi,mmol = line
if i == 1
csv << [smi, "-log10(#{mmol})"]
else
if mmol.numeric?
c = Compound.from_smiles smi
mmol = -Math.log10(mmol.to_f)
csv << [smi, mmol]
else
p "Line #{i}: '#{mmol}' is not a numeric value."
#csv << [smi, ""]
end
end
i += 1
end
end
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