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]);
}
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));
}
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);
}
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));
}