blob: 0eeb155d9a92b9f6bb2316971883cc3ab8d9c4dc (
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#!/usr/bin/env ruby
smiles = {}
lines = File.readlines(ARGV[1])
lines.shift
lines.each do |line|
cid,smi = line.chomp.split(",")
smiles[cid] = smi
end
lines = File.readlines(ARGV[0])
lines.shift
lines.each do |line|
id,prob = line.chomp.split(",")
prob.to_f < 0.5 ? pred = 0 : pred = 1
if id.match(/^\d+$/)
puts [smiles[id],pred].join(",")
else
if smiles.values.include? id
puts [id,pred].join(",")
else
cansmi = `echo "#{id}" | obabel -ismi - -ocan | tr -d "\t"`.chomp
puts [cansmi,pred].join(",")
end
end
end
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