public void TestSet_IAtomContainer_IAtomContainer()
{
IAtom atomSource = new Atom("R");
IAtom atomTarget = new Atom("R");
IAtomContainer source = new AtomContainer();
source.Atoms.Add(atomSource);
IAtomContainer target = new AtomContainer();
target.Atoms.Add(atomTarget);
bool removeHydrogen = false;
SingleMappingHandler instance = new SingleMappingHandler(removeHydrogen);
MolHandler mol1 = new MolHandler(source, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
instance.Set(mol1, mol2);
Assert.IsNotNull(instance.GetFirstAtomMapping());
}
public override void TestSearchMCS()
{
IAtom atomSource = new Atom("R");
IAtom atomTarget = new Atom("R");
IAtomContainer source = new AtomContainer();
source.Atoms.Add(atomSource);
IAtomContainer target = new AtomContainer();
target.Atoms.Add(atomTarget);
bool removeHydrogen = false;
SingleMappingHandler instance = new SingleMappingHandler(removeHydrogen);
MolHandler mol1 = new MolHandler(source, true, true);
MolHandler mol2 = new MolHandler(target, true, true);
instance.Set(mol1, mol2);
instance.SearchMCS(true);
Assert.IsNotNull(instance.GetAllMapping());
Assert.AreEqual(1, instance.GetAllMapping().Count);
}
