blob: 1ddb719392dfd1574203d98dcc05642a463d7c07 (
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
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
|
#!/usr/bin/env ruby
require "csv"
require "uri"
require "./config.rb"
DATA.each do |d|
puts "\ndataset name #{d}"
next if d=="LOAEL-mg"
@inchis = []
all_compounds = (d=="LOAEL-mol" ? "endpoint" : "complete")
[all_compounds,"orig-features"].each do |mode|
csv_string = CSV.generate({:force_quotes=>true}) do |csv|
first = true
CSV.foreach("data/02/#{d}_#{mode}.csv") do |row|
if (first)
first = false
else
inchi = URI.unescape(row[0])
if mode==all_compounds
@inchis << inchi
else
raise "features-set inchi not found in complete-set #{inchi}" unless @inchis.first==inchi
@inchis.delete(inchi)
end
end
end
end
if mode==all_compounds
puts @inchis.size.to_s+" compounds in complete-set"
@inchis.uniq!
File.open("data/03/#{d}_uniq.csv","w").puts "\""+(["InChI"]+@inchis).join("\"\n\"")+"\""
puts @inchis.size.to_s+" uniq compounds in complete-set (written to data/03/#{d}_uniq.csv)"
else
raise "complete-set inchis not found in features-set #{@inchis.inspect}" unless @inchis.size==0
puts "inchis in features-set uniq and all included in complete-set"
end
end
puts ""
end
|
