public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
IReactionProcess type = new CarbonylEliminationReaction();
/* [C*]-C-C */
var setOfReactants = GetExampleReactants();
/* initiate */
var paramList = new List <IParameterReaction>();
IParameterReaction param = new SetReactionCenter
{
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);
IAtomContainer product1 = setOfReactions[0].Products[0];
IAtomContainer molecule1 = GetExpectedProducts()[0];//CreateFromSmiles("[C+]");
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule1, product1));
IAtomContainer product2 = setOfReactions[0].Products[1];
IAtomContainer molecule2 = GetExpectedProducts()[1];//CreateFromSmiles("[C-]#[O+]");
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, product2));
}
public void TestMappingExample1()
{
IReactionProcess type = new CarbonylEliminationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* initiate */
var paramList = new List <IParameterReaction>();
IParameterReaction param = new SetReactionCenter
{
IsSetParameter = false
};
paramList.Add(param);
type.ParameterList = paramList;
var setOfReactions = type.Initiate(setOfReactants, null);
IAtomContainer product1 = setOfReactions[0].Products[0];
IAtomContainer product2 = setOfReactions[0].Products[1];
Assert.AreEqual(6, setOfReactions[0].Mappings.Count);
IAtom mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[0]);
Assert.AreEqual(mappedProductA1, product1.Atoms[0]);
IAtom mappedProductA2 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0],
molecule.Atoms[4]);
Assert.AreEqual(mappedProductA2, product2.Atoms[0]);
}
public void TestManuallyPCentreActiveExample1()
{
IReactionProcess type = new CarbonylEliminationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* initiate */
/* manually put the reactive center */
molecule.Atoms[0].IsReactiveCenter = true;
molecule.Atoms[4].IsReactiveCenter = true;
molecule.Atoms[5].IsReactiveCenter = true;
molecule.Bonds[3].IsReactiveCenter = true;
molecule.Bonds[4].IsReactiveCenter = true;
var paramList = new List <IParameterReaction>();
IParameterReaction 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);
IAtomContainer product1 = setOfReactions[0].Products[0];
IAtomContainer molecule1 = GetExpectedProducts()[0];//CreateFromSmiles("[C+]");
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule1, product1));
IAtomContainer product2 = setOfReactions[0].Products[1];
IAtomContainer molecule2 = GetExpectedProducts()[1];//CreateFromSmiles("[C-]#[O+]");
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, product2));
}
public void TestCarbonylEliminationReaction()
{
IReactionProcess type = new CarbonylEliminationReaction();
Assert.IsNotNull(type);
}