コード例 #1
0
        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());
        }
コード例 #2
0
        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);
        }