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require 'csv'
require 'tempfile'
class String
def float?
Float(self) rescue false
end
end
class LoaelMazzatorta
def self.predict smiles
smiles = [smiles] unless smiles.is_a? Array
predictions = []
input = Tempfile.new("/tmp/smi")
begin
input.write smiles.join("\n")
input.close
loaels = `cd #{File.join(File.dirname(__FILE__),"..","java")}; java -cp LoaelMazzatorta.class:CustomDescriptors.class:insilicoCore.jar:cdk-1.4.9-pruned.jar:. LoaelMazzatorta #{input.path}`.split "\n"
loaels.each_with_index do |loael,i|
if loael.float?
predictions << {"value" => loael.to_f, "SMILES" => smiles[i]}
else
predictions << {"warnings" => [loael], "SMILES" => smiles[i]}
end
end
ensure
input.unlink
end
predictions.size == 1 ? predictions[0] : predictions
end
end
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