public void TestManuallyCentreActive() { var type = new AdductionProtonLPReaction(); var setOfReactants = GetExampleReactants(); /* manually putting the active center */ setOfReactants[0].Atoms[0].IsReactiveCenter = true; /* initiate */ var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = true; 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]; var molecule2 = GetExpectedProducts()[0]; var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product); Assert.IsTrue(uiTester.IsIsomorph(molecule2, queryAtom)); }
public void TestCDKConstants_REACTIVE_CENTER() { var type = new AdductionProtonLPReaction(); var setOfReactants = GetExampleReactants(); /* manually putting the active center */ var molecule = setOfReactants[0]; molecule.Atoms[0].IsReactiveCenter = true; molecule.Atoms[1].IsReactiveCenter = true; molecule.Atoms[2].IsReactiveCenter = true; molecule.Atoms[4].IsReactiveCenter = true; molecule.Bonds[0].IsReactiveCenter = true; molecule.Bonds[1].IsReactiveCenter = true; molecule.Bonds[3].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.Atoms[4].IsReactiveCenter); Assert.IsTrue(reactant.Atoms[4].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); Assert.IsTrue(molecule.Bonds[3].IsReactiveCenter); Assert.IsTrue(reactant.Bonds[3].IsReactiveCenter); }
public override void TestInitiate_IAtomContainerSet_IAtomContainerSet() { var type = new AdductionProtonLPReaction(); /* initiate */ var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = false; paramList.Add(param); type.ParameterList = paramList; var setOfReactions = type.Initiate(GetExampleReactants(), null); Assert.AreEqual(1, setOfReactions.Count); Assert.AreEqual(1, setOfReactions[0].Products.Count); var product = setOfReactions[0].Products[0]; var molecule2 = GetExpectedProducts()[0]; var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product); Assert.IsTrue(uiTester.IsIsomorph(molecule2, queryAtom)); }
public void TestMapping() { var type = new AdductionProtonLPReaction(); /* automatic looking for active center */ var paramList = new List <IParameterReaction>(); var param = new SetReactionCenter(); param.IsSetParameter = false; paramList.Add(param); type.ParameterList = paramList; /* initiate */ var setOfReactants = GetExampleReactants(); var molecule = setOfReactants[0]; var setOfReactions = type.Initiate(setOfReactants, null); var product = setOfReactions[0].Products[0]; Assert.AreEqual(8, setOfReactions[0].Mappings.Count); var mappedProductA0 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[0]); Assert.AreEqual(mappedProductA0, product.Atoms[0]); }