Esempio n. 1
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        public void TestTripleBond()
        {
            var container = SMARTSParser.Parse("C#C");

            Assert.AreEqual(2, container.Atoms.Count);
            Assert.AreEqual(1, container.Bonds.Count);
            IBond bond = container.Bonds[0];

            Assert.IsTrue(bond is OrderQueryBond);
            OrderQueryBond qBond = (OrderQueryBond)bond;

            Assert.AreEqual(BondOrder.Triple, qBond.Order);
        }
Esempio n. 2
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        public void TestDoubleBond()
        {
            var container = SMARTSParser.Parse("C=C", ChemObjectBuilder.Instance);

            Assert.AreEqual(2, container.Atoms.Count);
            Assert.AreEqual(1, container.Bonds.Count);
            IBond bond = container.Bonds[0];

            Assert.IsTrue(bond is OrderQueryBond);
            OrderQueryBond qBond = (OrderQueryBond)bond;

            Assert.AreEqual(BondOrder.Double, qBond.Order);
        }
Esempio n. 3
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        public void TestSFBug1708336()
        {
            var atomContainer = builder.NewAtomContainer();

            atomContainer.Atoms.Add(builder.NewAtom("C"));
            atomContainer.Atoms.Add(builder.NewAtom("C"));
            atomContainer.Atoms.Add(builder.NewAtom("N"));
            atomContainer.AddBond(atomContainer.Atoms[0], atomContainer.Atoms[1], BondOrder.Single);
            atomContainer.AddBond(atomContainer.Atoms[1], atomContainer.Atoms[2], BondOrder.Single);
            var query = new QueryAtomContainer();
            var a1    = new SymbolQueryAtom()
            {
                Symbol = "C"
            };

            var a2 = new Isomorphisms.Matchers.SMARTS.AnyAtom();
            var b1 = new OrderQueryBond(a1, a2, BondOrder.Single);

            var a3 = new SymbolQueryAtom()
            {
                Symbol = "C"
            };

            var b2 = new OrderQueryBond(a2, a3, BondOrder.Single);

            query.Atoms.Add(a1);
            query.Atoms.Add(a2);
            query.Atoms.Add(a3);

            query.Bonds.Add(b1);
            query.Bonds.Add(b2);

            var list = CDKMCS.GetSubgraphMaps(atomContainer, query, true);

            Assert.IsTrue(list.Count == 0);
        }