public void TestGetAllMolecules_IReactionScheme3()
{
IReactionScheme scheme1 = builder.NewReactionScheme();
IReactionScheme scheme11 = builder.NewReactionScheme();
IReaction reaction1 = builder.NewReaction();
IAtomContainer molecule = builder.NewAtomContainer();
reaction1.Products.Add(molecule);
reaction1.Reactants.Add(builder.NewAtomContainer());
scheme11.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction2.Products.Add(builder.NewAtomContainer());
reaction2.Reactants.Add(molecule);
scheme11.Add(reaction2);
scheme1.Add(scheme11);
IReactionScheme scheme12 = builder.NewReactionScheme();
IReaction reaction3 = builder.NewReaction();
reaction3.Products.Add(builder.NewAtomContainer());
reaction3.Reactants.Add(molecule);
scheme12.Add(reaction3);
scheme1.Add(scheme12);
IReaction reaction11 = builder.NewReaction();
reaction11.Products.Add(builder.NewAtomContainer());
scheme1.Add(reaction11);
Assert.AreEqual(5, ReactionSchemeManipulator.GetAllAtomContainers(scheme1).Count);
}
public void TestGetMoleculeSet_IAtomContainer_IAtomContainer_IReactionScheme()
{
IReactionScheme scheme1 = builder.NewReactionScheme();
IReactionScheme scheme11 = builder.NewReactionScheme();
IReaction reaction1 = builder.NewReaction();
reaction1.Id = "reaction1";
IAtomContainer startMol = builder.NewAtomContainer();
startMol.Id = "startMol";
reaction1.Reactants.Add(startMol);
IAtomContainer mitMol = builder.NewAtomContainer();
mitMol.Id = "mitMol";
reaction1.Products.Add(mitMol);
scheme11.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction2.Products.Add(builder.NewAtomContainer());
reaction2.Reactants.Add(builder.NewAtomContainer());
reaction2.Id = "reaction2";
scheme11.Add(reaction2);
scheme1.Add(scheme11);
IReactionScheme scheme12 = builder.NewReactionScheme();
IReaction reaction3 = builder.NewReaction();
IAtomContainer finalMol = builder.NewAtomContainer();
finalMol.Id = "finalMol";
reaction3.Products.Add(finalMol);
reaction3.Reactants.Add(mitMol);
reaction3.Id = "reaction3";
scheme12.Add(reaction3);
scheme1.Add(scheme12);
IReaction reaction11 = builder.NewReaction();
reaction11.Products.Add(builder.NewAtomContainer());
reaction11.Id = "reaction11";
scheme1.Add(reaction11);
var listSet = ReactionSchemeManipulator.GetAtomContainerSet(startMol, finalMol,
scheme1);
Assert.AreEqual(1, listSet.Count);
var moleculeSet = listSet[0];
Assert.AreEqual("startMol", moleculeSet[0].Id);
Assert.AreEqual("mitMol", moleculeSet[1].Id);
Assert.AreEqual("finalMol", moleculeSet[2].Id);
}
public void TestGetAllMolecules_IReactionScheme()
{
IReactionScheme reactionScheme = builder.NewReactionScheme();
IReaction reaction1 = builder.NewReaction();
reaction1.Products.Add(builder.NewAtomContainer());
IReaction reaction2 = builder.NewReaction();
reaction2.Products.Add(builder.NewAtomContainer());
reactionScheme.Add(reaction1); // 1
reactionScheme.Add(reaction2); // 2
Assert.AreEqual(2, ReactionSchemeManipulator.GetAllAtomContainers(reactionScheme).Count);
}
public void TestGetAllReactions_IReactionScheme()
{
IReactionScheme scheme1 = builder.NewReactionScheme();
IReactionScheme scheme11 = builder.NewReactionScheme();
IReaction reaction1 = builder.NewReaction();
IAtomContainer startMol = builder.NewAtomContainer();
startMol.Id = "startMol";
reaction1.Reactants.Add(startMol);
IAtomContainer mitMol = builder.NewAtomContainer();
mitMol.Id = "mitMol";
reaction1.Products.Add(mitMol);
scheme11.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction2.Products.Add(builder.NewAtomContainer());
reaction2.Reactants.Add(builder.NewAtomContainer());
scheme11.Add(reaction2);
scheme1.Add(scheme11);
IReactionScheme scheme12 = builder.NewReactionScheme();
IReaction reaction3 = builder.NewReaction();
IAtomContainer finalMol = builder.NewAtomContainer();
finalMol.Id = "finalMol";
reaction3.Products.Add(finalMol);
reaction3.Reactants.Add(startMol);
scheme12.Add(reaction3);
scheme1.Add(scheme12);
IReaction reaction11 = builder.NewReaction();
reaction11.Products.Add(builder.NewAtomContainer());
scheme1.Add(reaction11);
IReactionSet reactionSet = ReactionSchemeManipulator.GetAllReactions(scheme1);
Assert.AreEqual(4, reactionSet.Count);
Assert.AreEqual(reaction1, reactionSet[0]);
Assert.AreEqual(reaction2, reactionSet[1]);
Assert.AreEqual(reaction3, reactionSet[2]);
Assert.AreEqual(reaction11, reactionSet[3]);
}
public void TestGetAllIDs_IReactionScheme()
{
IReactionScheme scheme1 = builder.NewReactionScheme();
scheme1.Id = "scheme1";
IReactionScheme scheme11 = builder.NewReactionScheme();
scheme11.Id = "scheme11";
IReaction reaction1 = builder.NewReaction();
reaction1.Id = "reaction1";
IAtomContainer molecule = builder.NewAtomContainer();
reaction1.Id = "molecule";
reaction1.Products.Add(molecule);
reaction1.Reactants.Add(builder.NewAtomContainer());
scheme11.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction1.Id = "reaction2";
reaction2.Products.Add(builder.NewAtomContainer());
reaction2.Reactants.Add(molecule);
scheme11.Add(reaction2);
scheme1.Add(scheme11);
IReactionScheme scheme12 = builder.NewReactionScheme();
scheme12.Id = "scheme12";
IReaction reaction3 = builder.NewReaction();
reaction3.Id = "reaction3";
reaction3.Products.Add(builder.NewAtomContainer());
reaction3.Reactants.Add(molecule);
scheme12.Add(reaction3);
scheme1.Add(scheme12);
IReaction reaction11 = builder.NewReaction();
reaction11.Id = "reaction11";
reaction11.Products.Add(builder.NewAtomContainer());
scheme1.Add(reaction11);
Assert.AreEqual(6, ReactionSchemeManipulator.GetAllIDs(scheme1).Count());
}
public void TestExtractTopReactions_IReactionScheme()
{
IReactionScheme scheme1 = builder.NewReactionScheme();
IReaction reaction1 = builder.NewReaction();
IAtomContainer molA = builder.NewAtomContainer();
reaction1.Reactants.Add(molA);
IAtomContainer molB = builder.NewAtomContainer();
reaction1.Products.Add(molB);
scheme1.Add(reaction1);
IReactionScheme scheme2 = builder.NewReactionScheme();
IReaction reaction2 = builder.NewReaction();
reaction2.Reactants.Add(molB);
IAtomContainer molC = builder.NewAtomContainer();
reaction2.Products.Add(molC);
scheme2.Add(reaction2);
IReaction reaction3 = builder.NewReaction();
reaction3.Reactants.Add(molB);
IAtomContainer molD = builder.NewAtomContainer();
reaction3.Products.Add(molD);
scheme2.Add(reaction3);
IReaction reaction4 = builder.NewReaction();
IAtomContainer molE = builder.NewAtomContainer();
reaction4.Reactants.Add(molE);
IAtomContainer molF = builder.NewAtomContainer();
reaction4.Products.Add(molF);
scheme1.Add(reaction4);
IReactionSet reactionSet = ReactionSchemeManipulator.ExtractTopReactions(scheme1);
Assert.AreEqual(2, reactionSet.Count);
Assert.AreEqual(reaction1, reactionSet[0]);
Assert.AreEqual(reaction4, reactionSet[1]);
}
public void TestCreateReactionScheme_IReactionSet()
{
IAtomContainer molA = builder.NewAtomContainer();
molA.Id = "A";
IAtomContainer molB = builder.NewAtomContainer();
molB.Id = "B";
IAtomContainer molC = builder.NewAtomContainer();
molC.Id = "C";
IAtomContainer molD = builder.NewAtomContainer();
molD.Id = "D";
IAtomContainer molE = builder.NewAtomContainer();
molE.Id = "E";
IReactionSet reactionSet = builder.NewReactionSet();
IReaction reaction1 = builder.NewReaction();
reaction1.Id = "r1";
reaction1.Reactants.Add(molA);
reaction1.Products.Add(molB);
reactionSet.Add(reaction1);
IReaction reaction2 = builder.NewReaction();
reaction2.Id = "r2";
reaction2.Reactants.Add(molB);
reaction2.Products.Add(molC);
reactionSet.Add(reaction2);
IReaction reaction3 = builder.NewReaction();
reaction3.Id = "r3";
reaction3.Reactants.Add(molB);
reaction3.Products.Add(molD);
reactionSet.Add(reaction3);
IReaction reaction4 = builder.NewReaction();
reaction4.Id = "r4";
reaction4.Reactants.Add(molC);
reaction4.Products.Add(molE);
reactionSet.Add(reaction4);
IReactionScheme scheme1 = ReactionSchemeManipulator.NewReactionScheme(reactionSet);
Assert.AreEqual(1, scheme1.Reactions.Count());
Assert.AreEqual("r1", scheme1.Reactions.ElementAt(0).Id);
Assert.AreEqual(1, scheme1.Schemes.Count);
IReactionScheme scheme2 = scheme1.Schemes.First();
Assert.AreEqual(2, scheme2.Reactions.Count());
Assert.AreEqual("r2", scheme2.Reactions.ElementAt(0).Id);
Assert.AreEqual("r3", scheme2.Reactions.ElementAt(1).Id);
Assert.AreEqual(1, scheme2.Schemes.Count);
IReactionScheme scheme3 = scheme2.Schemes.First();
Assert.AreEqual(1, scheme3.Reactions.Count());
Assert.AreEqual("r4", scheme3.Reactions.ElementAt(0).Id);
Assert.AreEqual(0, scheme3.Schemes.Count);
}