public void TestMapping()
{
var type = new TautomerizationReaction();
var setOfReactants = GetExampleReactants();
var molecule = setOfReactants[0];
/* automatic looking for active center */
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = false;
paramList.Add(param);
type.ParameterList = paramList;
/* initiate */
var setOfReactions = type.Initiate(setOfReactants, null);
var product = setOfReactions[0].Products[0];
Assert.AreEqual(7, setOfReactions[0].Mappings.Count);
var mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[0]);
Assert.AreEqual(mappedProductA1, product.Atoms[0]);
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]);
mappedProductA1 = (IAtom)ReactionManipulator.GetMappedChemObject(setOfReactions[0], molecule.Atoms[4]);
Assert.AreEqual(mappedProductA1, product.Atoms[4]);
}
public void TestManuallyCentreActive()
{
IReactionProcess type = new TautomerizationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually putting the active center */
molecule.Atoms[0].IsReactiveCenter = true;
molecule.Atoms[1].IsReactiveCenter = true;
molecule.Atoms[2].IsReactiveCenter = true;
molecule.Atoms[4].IsReactiveCenter = true;
molecule.Bonds[0].IsReactiveCenter = true;
molecule.Bonds[1].IsReactiveCenter = true;
molecule.Bonds[3].IsReactiveCenter = true;
/* initiate */
var paramList = new List <IParameterReaction>();
var param = new SetReactionCenter();
param.IsSetParameter = true;
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];
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
// reverse process
/* manually putting the active center */
molecule2.Atoms[0].IsReactiveCenter = true;
molecule2.Atoms[1].IsReactiveCenter = true;
molecule2.Atoms[2].IsReactiveCenter = true;
molecule2.Atoms[6].IsReactiveCenter = true;
molecule2.Bonds[0].IsReactiveCenter = true;
molecule2.Bonds[1].IsReactiveCenter = true;
molecule2.Bonds[5].IsReactiveCenter = true;
var setOfReactants2 = ChemObjectBuilder.Instance.NewAtomContainerSet();
setOfReactants2.Add(molecule2);
var setOfReactions2 = type.Initiate(setOfReactants2, null);
Assert.AreEqual(1, setOfReactions2.Count);
Assert.AreEqual(1, setOfReactions2[0].Products.Count);
IAtomContainer product2 = setOfReactions2[0].Products[0];
queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule, queryAtom));
}
public void TestCDKConstants_REACTIVE_CENTER()
{
IReactionProcess type = new TautomerizationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually putting the active center */
molecule.Atoms[0].IsReactiveCenter = true;
molecule.Atoms[1].IsReactiveCenter = true;
molecule.Atoms[2].IsReactiveCenter = true;
molecule.Atoms[4].IsReactiveCenter = true;
molecule.Bonds[0].IsReactiveCenter = true;
molecule.Bonds[1].IsReactiveCenter = true;
molecule.Bonds[3].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 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.Atoms[4].IsReactiveCenter);
Assert.IsTrue(reactant.Atoms[4].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);
Assert.IsTrue(molecule.Bonds[3].IsReactiveCenter);
Assert.IsTrue(reactant.Bonds[3].IsReactiveCenter);
}
public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
IReactionProcess type = new TautomerizationReaction();
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* 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(1, setOfReactions[0].Products.Count);
IAtomContainer product = setOfReactions[0].Products[0];
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
// reverse process
var setOfReactants2 = ChemObjectBuilder.Instance.NewAtomContainerSet();
setOfReactants2.Add(molecule2);
IReactionSet setOfReactions2 = type.Initiate(setOfReactants2, null);
Assert.AreEqual(1, setOfReactions2.Count);
Assert.AreEqual(1, setOfReactions2[0].Products.Count);
IAtomContainer product2 = setOfReactions2[0].Products[0];
queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule, queryAtom));
}
public void TestTautomerizationReaction()
{
IReactionProcess type = new TautomerizationReaction();
Assert.IsNotNull(type);
}
public void TestTautomerizationReaction()
{
var type = new TautomerizationReaction();
Assert.IsNotNull(type);
}