public void TestDoubleRingConjugated()
{
var type = new PiBondingMovementReaction();
// C1=CC(=CC2=C1C=CC=C2)C
var setOfReactants = GetExampleReactants();
/* 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(2, setOfReactions.Count);
Assert.AreEqual(1, setOfReactions[0].Products.Count);
var product1 = setOfReactions[0].Products[0];
var molecule1 = GetExpectedProducts()[0];
Assert.AreEqual(1, setOfReactions[1].Products.Count);
var product2 = setOfReactions[1].Products[0];
//C1=CC(=CC2=CC=CC=C12)C
var molecule2 = builder.NewAtomContainer();
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[0], molecule2.Atoms[1], BondOrder.Single);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[1], molecule2.Atoms[2], BondOrder.Single);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[2], molecule2.Atoms[3], BondOrder.Double);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[3], molecule2.Atoms[4], BondOrder.Single);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[4], molecule2.Atoms[5], BondOrder.Double);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[5], molecule2.Atoms[6], BondOrder.Single);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[6], molecule2.Atoms[7], BondOrder.Double);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[7], molecule2.Atoms[8], BondOrder.Single);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[8], molecule2.Atoms[9], BondOrder.Double);
molecule2.Atoms.Add(builder.NewAtom("C"));
molecule2.AddBond(molecule2.Atoms[9], molecule2.Atoms[10], BondOrder.Single);
molecule2.AddBond(molecule2.Atoms[10], molecule2.Atoms[1], BondOrder.Double);
molecule2.AddBond(molecule2.Atoms[9], molecule2.Atoms[4], BondOrder.Single);
AddExplicitHydrogens(molecule2);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule2);
MakeSureAtomTypesAreRecognized(molecule2);
// order depends on ring perception order (may change between versions) we check both
// combinations just in case
Assert.IsTrue((Matches(molecule2, product1) && Matches(molecule1, product2)) ||
(Matches(molecule1, product1) && Matches(molecule2, product2)));
}
public override void TestInitiate_IAtomContainerSet_IAtomContainerSet()
{
IReactionProcess type = new PiBondingMovementReaction();
// C1=C(C)-C(C)=C-C=C1
IAtomContainer molecule = builder.NewAtomContainer();
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[0], molecule.Atoms[1], BondOrder.Double);
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[1], molecule.Atoms[2], BondOrder.Single);
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[2], molecule.Atoms[3], BondOrder.Double);
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[3], molecule.Atoms[4], BondOrder.Single);
molecule.Atoms.Add(builder.NewAtom("C"));
molecule.AddBond(molecule.Atoms[4], molecule.Atoms[5], BondOrder.Double);
molecule.AddBond(molecule.Atoms[5], molecule.Atoms[0], BondOrder.Single);
AddExplicitHydrogens(molecule);
AtomContainerManipulator.PercieveAtomTypesAndConfigureAtoms(molecule);
MakeSureAtomTypesAreRecognized(molecule);
var setOfReactants = ChemObjectBuilder.Instance.NewAtomContainerSet();
setOfReactants.Add(molecule);
/* 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 product2 = setOfReactions[0].Products[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule, queryAtom));
}
public void TestDoubleRingConjugated2()
{
IReactionProcess type = new PiBondingMovementReaction();
// C1=CC(=CC2=C1C=CC=C2)C
var setOfReactants = GetExampleReactants();
IAtomContainer molecule = setOfReactants[0];
/* manually putting the reaction center */
molecule.Bonds[1].IsReactiveCenter = true;
molecule.Bonds[2].IsReactiveCenter = true;
molecule.Bonds[3].IsReactiveCenter = true;
molecule.Bonds[9].IsReactiveCenter = true;
molecule.Bonds[10].IsReactiveCenter = true;
molecule.Bonds[11].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 product2 = setOfReactions[0].Products[0];
IAtomContainer molecule2 = GetExpectedProducts()[0];
IQueryAtomContainer queryAtom = QueryAtomContainerCreator.CreateSymbolAndChargeQueryContainer(product2);
Assert.IsTrue(new UniversalIsomorphismTester().IsIsomorph(molecule2, queryAtom));
}
public void TestPiBondingMovementReaction()
{
IReactionProcess type = new PiBondingMovementReaction();
Assert.IsNotNull(type);
}
