public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
var type = new RadicalSiteInitiationReaction();
var setOfReactants = GetExampleReactants();
/* 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(2, setOfReactions[0].Products.Count);
var product1 = setOfReactions[0].Products[0];
/* C=C */
var molecule1 = GetExpectedProducts()[0];
var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product1);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule1, queryAtom));
var product2 = setOfReactions[0].Products[1];
/* [C*] */
var molecule2 = GetExpectedProducts()[1];
queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestMapping()
{
IReactionProcess type = new RadicalSiteInitiationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
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);
IAtomContainer product1 = setOfReactions[0].Products[0];
IAtomContainer product2 = setOfReactions[0].Products[1];
Assert.AreEqual(10, setOfReactions[0].Mappings.Count);
IAtom mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[1]);
Assert.AreEqual(mappedProductA1, product1.Atoms[1]);
IAtom mappedProductA2 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[2]);
Assert.AreEqual(mappedProductA2, product2.Atoms[0]);
IAtom mappedProductA3 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[0]);
Assert.AreEqual(mappedProductA3, product1.Atoms[0]);
}
public void TestCDKConstants_REACTIVE_CENTER()
{
var type = new RadicalSiteInitiationReaction();
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);
}
public void TestRadicalSiteInitiationReaction()
{
var type = new RadicalSiteInitiationReaction();
Assert.IsNotNull(type);
}