示例#1
0
        public void TestMapping()
        {
            var type = new RadicalChargeSiteInitiationHReaction();

            var setOfReactants = GetExampleReactants();
            var molecule       = setOfReactants[0];

            /* initiate */

            /* manually put the reactive center */
            molecule.Atoms[0].IsReactiveCenter = true;
            molecule.Atoms[1].IsReactiveCenter = true;
            molecule.Atoms[3].IsReactiveCenter = true;
            molecule.Bonds[0].IsReactiveCenter = true;
            molecule.Bonds[2].IsReactiveCenter = true;

            var paramList = new List <IParameterReaction>();
            var param     = new SetReactionCenter
            {
                IsSetParameter = true
            };

            paramList.Add(param);
            type.ParameterList = paramList;
            var setOfReactions = type.Initiate(setOfReactants, null);

            var product  = setOfReactions[0].Products[0];
            var product2 = setOfReactions[0].Products[1];

            Assert.AreEqual(9, setOfReactions[0].Mappings.Count);

            var mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
                                                                                 molecule.Atoms[0]);

            Assert.AreEqual(mappedProductA1, product.Atoms[0]);
            var mappedProductA2 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
                                                                                 molecule.Atoms[1]);

            Assert.AreEqual(mappedProductA2, product.Atoms[1]);
            var mappedProductA3 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
                                                                                 molecule.Atoms[3]);

            Assert.AreEqual(mappedProductA3, product2.Atoms[0]);
        }
示例#2
0
        public void TestManuallyCentreActive()
        {
            var type = new RadicalChargeSiteInitiationHReaction();

            var setOfReactants = GetExampleReactants();
            var molecule       = setOfReactants[0];

            /* manually put the reactive center */
            molecule.Atoms[0].IsReactiveCenter = true;
            molecule.Atoms[1].IsReactiveCenter = true;
            molecule.Atoms[3].IsReactiveCenter = true;
            molecule.Bonds[0].IsReactiveCenter = true;
            molecule.Bonds[2].IsReactiveCenter = true;

            var paramList = new List <IParameterReaction>();
            var param     = new SetReactionCenter
            {
                IsSetParameter = true
            };

            paramList.Add(param);
            type.ParameterList = paramList;
            var setOfReactions = type.Initiate(setOfReactants, null);

            Assert.AreEqual(1, setOfReactions.Count);
            Assert.AreEqual(2, setOfReactions[0].Products.Count);

            var product1 = setOfReactions[0].Products[0];

            var molecule1 = GetExpectedProducts()[0];

            var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product1);

            Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule1, queryAtom));

            var product2  = setOfReactions[0].Products[1];
            var molecule2 = GetExpectedProducts()[1];

            queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
            Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
        }
示例#3
0
        public void TestCDKConstants_REACTIVE_CENTER()
        {
            var type = new RadicalChargeSiteInitiationHReaction();

            var setOfReactants = GetExampleReactants();
            var molecule       = setOfReactants[0];

            /* manually put the reactive center */
            molecule.Atoms[0].IsReactiveCenter = true;
            molecule.Atoms[1].IsReactiveCenter = true;
            molecule.Atoms[3].IsReactiveCenter = true;
            molecule.Bonds[0].IsReactiveCenter = true;
            molecule.Bonds[2].IsReactiveCenter = true;

            var paramList = new List <IParameterReaction>();
            var param     = new SetReactionCenter
            {
                IsSetParameter = true
            };

            paramList.Add(param);
            type.ParameterList = paramList;
            var setOfReactions = type.Initiate(setOfReactants, null);

            var reactant = setOfReactions[0].Reactants[0];

            Assert.IsTrue(molecule.Atoms[0].IsReactiveCenter);
            Assert.IsTrue(reactant.Atoms[0].IsReactiveCenter);
            Assert.IsTrue(molecule.Atoms[1].IsReactiveCenter);
            Assert.IsTrue(reactant.Atoms[1].IsReactiveCenter);
            Assert.IsTrue(molecule.Atoms[3].IsReactiveCenter);
            Assert.IsTrue(reactant.Atoms[3].IsReactiveCenter);
            Assert.IsTrue(molecule.Bonds[0].IsReactiveCenter);
            Assert.IsTrue(reactant.Bonds[0].IsReactiveCenter);
            Assert.IsTrue(molecule.Bonds[2].IsReactiveCenter);
            Assert.IsTrue(reactant.Bonds[2].IsReactiveCenter);
        }
示例#4
0
        public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
        {
            var type = new RadicalChargeSiteInitiationHReaction();

            var setOfReactants = GetExampleReactants();

            var paramList = new List <IParameterReaction>();
            var param     = new SetReactionCenter
            {
                IsSetParameter = false
            };

            paramList.Add(param);
            type.ParameterList = paramList;
            var setOfReactions = type.Initiate(setOfReactants, null);

            Assert.AreEqual(2, setOfReactions.Count);
            Assert.AreEqual(2, setOfReactions[0].Products.Count);

            var product1 = setOfReactions[0].Products[0];

            /* [O+]=CC */
            var molecule1 = GetExpectedProducts()[0];

            var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product1);

            Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule1, queryAtom));

            var product2 = setOfReactions[0].Products[1];

            /* [H*] */
            var molecule2 = GetExpectedProducts()[1];

            queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
            Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
        }
示例#5
0
        public void TestRadicalChargeSiteInitiationHReaction()
        {
            var type = new RadicalChargeSiteInitiationHReaction();

            Assert.IsNotNull(type);
        }