public void TestGetTanimotoSimilarity()
        {
            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(true, true, true);

            double score = 0.35;

            Assert.AreEqual(score, smsd1.GetTanimotoSimilarity(), 0);
        }
        public void TestSet_String_String()
        {
            string         molfile   = "NCDK.Data.MDL.decalin.mol";
            string         queryfile = "NCDK.Data.MDL.decalin.mol";
            IAtomContainer query     = new AtomContainer();
            IAtomContainer target    = new AtomContainer();

            var ins    = ResourceLoader.GetAsStream(molfile);
            var reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);

            reader.Read(query);
            ins    = ResourceLoader.GetAsStream(queryfile);
            reader = new MDLV2000Reader(ins, ChemObjectReaderMode.Strict);
            reader.Read(target);

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

            smsd1.Init(query, target, true, true);
            smsd1.SetChemFilters(true, true, true);
            double score = 1.0;

            Assert.AreEqual(score, smsd1.GetTanimotoSimilarity(), 0.0001);
        }