blob: 0c99a0b37b4885e0f8f2f3655bf14ae6936b8ad2 (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
|
#!/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|
CSV.read(ARGV[0]).each do |line|
smi,mmol = line
if mmol.numeric?
c = Compound.from_smiles smi
mmol = -Math.log10(mmol.to_f)
csv << [smi, mmol]
else
csv << [smi, "-log10(#{mmol})"]
end
end
end
|