blob: 7ca6d79df524cdd5281149f344a7357998c1ba5d (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
|
#!/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|
c = Compound.from_smiles line[0]
mmol = line[1].to_f
data[c] ||= []
data[c] << -Math.log10(c.mmol_to_mg(mmol)).signif(5)
end
File.open(File.join("data","mazzatorta_mg_dup.csv"),"w+") do |f|
f.puts ["SMILES","LOAEL"].join ","
data.each do |c,values|
values.uniq!
if values.size > 1
values.each do |v|
f.puts "#{c.smiles},#{v}"
end
end
end
end
|
