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#!/usr/bin/env ruby
require_relative "../lib/lazar.rb"
dir = ARGV[0]
endpoint_name = File.read(File.join dir,"dependent_variable_name").chomp
endpoints = File.open(File.join dir,"dependent_variables").readlines.collect{|v| v.to_i}
endpoint_values = File.open(File.join dir,"dependent_variable_values").readlines.collect{|v| v.chomp}
compounds = []
File.open(File.join dir,"independent_variables").each_line do |l|
compounds << Compound.new(l.chomp.split(",").shift)
end
compounds.each_with_index do |compound,i|
sdf_lines = compound.sdf.sub(/\$\$\$\$\n/,"").split("\n")
sdf_lines[0] = compound.smiles
sdf = sdf_lines.join("\n")
sdf += "\n> <#{endpoint_name}>\n"
sdf += endpoint_values[endpoints[i]]
sdf += "\n"
sdf += "\n$$$$\n"
print sdf
end
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