blob: 712017bede33eb0953cc40b5a093c09a960ad00b (
plain)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
|
#!/usr/bin/env ruby
predictions = {}
algos = []
ARGV.each do |f|
name = f.sub("pyrrolizidine-alkaloids/","").sub("/","-").sub(".csv","")
algos << name
File.readlines(f).each do |l|
smi,pred = l.chomp.split(",")
pred ||= "NA"
pred = nil if pred == "NA"
predictions[smi] ||= {}
predictions[smi][name] = pred
end
end
puts (["Canonical SMILES"] + algos).join(",")
predictions.each do |smi,pred|
puts ([smi]+algos.collect{|a| pred[a]}).join(",")
end
|
