public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
var type = new RadicalSiteHrAlphaReaction();
var setOfReactants = GetExampleReactants();
var molecule = setOfReactants[0];
/* initiate */
MakeSureAtomTypesAreRecognized(molecule);
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(5, setOfReactions.Count);
Assert.AreEqual(1, setOfReactions[0].Products.Count);
var product = setOfReactions[2].Products[0];
var molecule2 = GetExpectedProducts()[0];
var queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestMapping()
{
var type = new RadicalSiteHrAlphaReaction();
var setOfReactants = GetExampleReactants();
var molecule = setOfReactants[0];
/* automatic search of the center active */
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter
{
IsSetParameter = false
};
paramList.Add(param);
type.ParameterList = paramList;
/* initiate */
var setOfReactions = type.Initiate(setOfReactants, null);
var product = setOfReactions[2].Products[0];
Assert.AreEqual(19, setOfReactions[2].Mappings.Count);
var mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[2], molecule.Atoms[0]);
Assert.AreEqual(mappedProductA1, product.Atoms[0]);
var mappedProductA2 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[2], molecule.Atoms[6]);
Assert.AreEqual(mappedProductA2, product.Atoms[6]);
var mappedProductA3 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[2], molecule.Atoms[2]);
Assert.AreEqual(mappedProductA3, product.Atoms[2]);
}
public void TestCDKConstants_REACTIVE_CENTER()
{
var type = new RadicalSiteHrAlphaReaction();
var setOfReactants = GetExampleReactants();
var molecule = setOfReactants[0];
/* manually put the reactive center */
molecule.Atoms[0].IsReactiveCenter = true;
molecule.Atoms[2].IsReactiveCenter = true;
molecule.Atoms[6].IsReactiveCenter = true;
molecule.Bonds[5].IsReactiveCenter = true;
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter
{
IsSetParameter = true
};
paramList.Add(param);
type.ParameterList = paramList;
/* initiate */
var setOfReactions = type.Initiate(setOfReactants, null);
Assert.AreEqual(1, setOfReactions.Count);
var reactant = setOfReactions[0].Reactants[0];
Assert.IsTrue(molecule.Atoms[2].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[2].IsReactiveCenter);
Assert.IsTrue(molecule.Atoms[0].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[0].IsReactiveCenter);
Assert.IsTrue(molecule.Atoms[6].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[6].IsReactiveCenter);
Assert.IsTrue(molecule.Bonds[5].IsReactiveCenter);
Assert.IsTrue(reactant.Bonds[5].IsReactiveCenter);
}
public void TestRadicalSiteHrAlphaReaction()
{
var type = new RadicalSiteHrAlphaReaction();
Assert.IsNotNull(type);
}
