Ejemplo n.º 1
0
        public void TestIsStereoMisMatch()
        {
            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, false);

            smsd1.Init(queryac, target, true, true);
            smsd1.SetChemFilters(true, true, true);
            Assert.AreEqual(false, smsd1.IsStereoMisMatch());
        }