public void TestMapping() { var type = new RearrangementCationReaction(); var setOfReactants = GetExampleReactants(); var molecule = setOfReactants[0]; /* automatic search of the center active */ var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = false; paramList.Add(param); type.ParameterList = paramList; /* initiate */ var setOfReactions = type.Initiate(setOfReactants, null); var product = setOfReactions[0].Products[0]; Assert.AreEqual(11, setOfReactions[0].Mappings.Count); var mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[0]); Assert.AreEqual(mappedProductA1, product.Atoms[0]); mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[1]); Assert.AreEqual(mappedProductA1, product.Atoms[1]); mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[2]); Assert.AreEqual(mappedProductA1, product.Atoms[2]); }
public override void TestInitiate_IAtomContainerSet_IAtomContainerSet() { var type = new RearrangementCationReaction(); var setOfReactants = GetExampleReactants(); var molecule = setOfReactants[0]; /* initiate */ var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = false; paramList.Add(param); type.ParameterList = paramList; var setOfReactions = type.Initiate(setOfReactants, null); Assert.AreEqual(1, setOfReactions.Count); Assert.AreEqual(1, setOfReactions[0].Products.Count); var product = setOfReactions[0].Products[0]; Assert.AreEqual(1, product.Atoms[2].FormalCharge.Value); Assert.AreEqual(0, product.GetConnectedLonePairs(product.Atoms[1]).Count()); /* C=C-[C+]-C */ var molecule2 = GetExpectedProducts()[0]; var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product); Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom)); }
public void TestManuallyCentreActive() { var type = new RearrangementCationReaction(); var setOfReactants = GetExampleReactants(); var molecule = setOfReactants[0]; /* manually put the center active */ molecule.Atoms[0].IsReactiveCenter = true; molecule.Atoms[1].IsReactiveCenter = true; molecule.Atoms[2].IsReactiveCenter = true; molecule.Bonds[0].IsReactiveCenter = true; molecule.Bonds[1].IsReactiveCenter = true; var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = true; paramList.Add(param); type.ParameterList = paramList; /* initiate */ var setOfReactions = type.Initiate(setOfReactants, null); Assert.AreEqual(1, setOfReactions.Count); Assert.AreEqual(1, setOfReactions[0].Products.Count); var product = setOfReactions[0].Products[0]; /* C=C-[C+]-C */ var molecule2 = GetExpectedProducts()[0]; var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product); Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom)); }
public void TestCDKConstants_REACTIVE_CENTER() { var type = new RearrangementCationReaction(); var setOfReactants = GetExampleReactants(); var molecule = setOfReactants[0]; /* manually put the reactive center */ molecule.Atoms[0].IsReactiveCenter = true; molecule.Atoms[1].IsReactiveCenter = true; molecule.Atoms[2].IsReactiveCenter = true; molecule.Bonds[0].IsReactiveCenter = true; molecule.Bonds[1].IsReactiveCenter = true; var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = true; paramList.Add(param); type.ParameterList = paramList; /* initiate */ 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[2].IsReactiveCenter); Assert.IsTrue(reactant.Atoms[2].IsReactiveCenter); Assert.IsTrue(molecule.Bonds[0].IsReactiveCenter); Assert.IsTrue(reactant.Bonds[0].IsReactiveCenter); Assert.IsTrue(molecule.Bonds[1].IsReactiveCenter); Assert.IsTrue(reactant.Bonds[1].IsReactiveCenter); }