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 end