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require 'minitest/autorun'
require_relative '../lib/toxtree.rb'
class ToxtreeTest < MiniTest::Test
def test_cramer
assert_equal Toxtree.predict("c1ccccc1NN"), {"rule"=>"Cramer rules", "SMILES"=>"c1ccccc1NN", "CRAMERFLAGS"=>nil, "Cramer rules"=>"High (Class III)", "toxTree.tree.cramer.CramerTreeResult"=>"1N,2N,3N,5N,6N,7N,16N,17N,19N,23Y,27Y,28N,30Y,31N,32N,22N,33N"}
end
def test_all_rules
smiles = ["c1ccccc1NN","c1ccccc1N","CCC(CC)CC#N"]
Toxtree::RULES.each do |name,rule|
Toxtree.predict(smiles,name).each do |prediction|
refute_nil prediction
assert_equal name, prediction["rule"]
assert smiles.include?(prediction["SMILES"])
end
end
end
def test_urls
skip
end
def test_no_prediction
assert_equal Toxtree.predict("O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1"), {"rule"=>"Cramer rules", "SMILES"=>"O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1", "Cramer rules"=>nil}
end
def test_no_prediction_array
assert_equal Toxtree.predict(["O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1","O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1"]), [{"rule"=>"Cramer rules", "SMILES"=>"O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1", "Cramer rules"=>nil}, {"rule"=>"Cramer rules", "SMILES"=>"O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1", "Cramer rules"=>nil}]
end
def test_with_and_without_prediction_array
predictions = Toxtree.predict(["c1ccccc1NN","O=S(=O)(Oc1ccccc1)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCS(=O)(=O)Oc1ccccc1"])
assert_equal predictions.size, 2
assert_equal predictions, [{"rule"=>"Cramer rules", "SMILES"=>"c1ccccc1NN", "CRAMERFLAGS"=>nil, "Cramer rules"=>"High (Class III)", "toxTree.tree.cramer.CramerTreeResult"=>"1N,2N,3N,5N,6N,7N,16N,17N,19N,23Y,27Y,28N,30Y,31N,32N,22N,33N"}, {"rule"=>"Cramer rules", "SMILES"=>"nil", "CRAMERFLAGS"=>"nil", "Cramer rules"=>"nil", "toxTree.tree.cramer.CramerTreeResult"=>"nil"}]
end
end
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