Ejemplo n.º 1
0
        public void TestGetFragmentSize()
        {
            var sp      = CDK.SmilesParser;
            var target  = sp.ParseSmiles("C\\C=C/Nc1cccc(c1)N(O)\\C=C\\C\\C=C\\C=C/C");
            var queryac = sp.ParseSmiles("Nc1ccccc1");

            Isomorphism smsd1 = new Isomorphism(Algorithm.Default, true);

            smsd1.Init(queryac, target, true, true);
            smsd1.SetChemFilters(false, true, false);
            int score = 2;

            Assert.AreEqual(score, smsd1.GetFragmentSize(0));
        }