public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
IReactionProcess type = new SharingChargeDBReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* initiate */
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(1, setOfReactions.Count);
Assert.AreEqual(1, setOfReactions[0].Products.Count);
IAtomContainer product = setOfReactions[0].Products[0];
Assert.AreEqual(1, product.Atoms[1].FormalCharge.Value);
Assert.AreEqual(0, product.GetConnectedLonePairs(product.Atoms[1]).Count());
/* C[C+]O| */
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestCDKConstants_REACTIVE_CENTER()
{
IReactionProcess type = new SharingChargeDBReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually put the reactive center */
molecule.Atoms[1].IsReactiveCenter = true;
molecule.Atoms[2].IsReactiveCenter = true;
molecule.Bonds[1].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);
IAtomContainer reactant = setOfReactions[0].Reactants[0];
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[1].IsReactiveCenter);
Assert.IsTrue(reactant.Bonds[1].IsReactiveCenter);
}
public void TestMapping()
{
IReactionProcess type = new SharingChargeDBReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer 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);
IAtomContainer product = setOfReactions[0].Products[0];
Assert.AreEqual(8, setOfReactions[0].Mappings.Count);
IAtom 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 void TestManuallyCentreActive()
{
IReactionProcess type = new SharingChargeDBReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually put the center active */
molecule.Atoms[1].IsReactiveCenter = true;
molecule.Atoms[2].IsReactiveCenter = true;
molecule.Bonds[1].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);
Assert.AreEqual(1, setOfReactions[0].Products.Count);
IAtomContainer product = setOfReactions[0].Products[0];
/* C-[C+]O| */
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestSharingChargeDBReaction()
{
IReactionProcess type = new SharingChargeDBReaction();
Assert.IsNotNull(type);
}
