From a361230e88d7abe6b61139467e1514578399da87 Mon Sep 17 00:00:00 2001 From: gebele Date: Thu, 12 Oct 2017 11:04:30 +0000 Subject: changes to catch unpredictable compounds --- test/toxtree.rb | 14 ++++++++++++++ 1 file changed, 14 insertions(+) (limited to 'test') diff --git a/test/toxtree.rb b/test/toxtree.rb index b1d6274..772eee8 100644 --- a/test/toxtree.rb +++ b/test/toxtree.rb @@ -22,5 +22,19 @@ class ToxtreeTest < MiniTest::Test 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 -- cgit v1.2.3