blob: 852af5c4ccab5903ab79cf6886272bcdb8c95daa (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
|
#!/usr/bin/env ruby
mp2d = {}
File.readlines(File.join("pyrrolizidine-alkaloids","pa-mp2d")).each do |line|
items = line.chomp.split(',')
smi = items.shift
mp2d[smi] = items
end
fps = []
mp2d.each do |smi,fp|
fps += fp
end
fps = fps.sort.uniq
puts (["Canonical SMILES"]+fps).join(",")
mp2d.each do |smi,fp|
print smi
fps.each do |f|
fp.include?(f) ? print(",1") : print(",0")
end
puts
end
|
