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); }