Exemplos de AtomContainer.GetConnectedAtoms em C# (CSharp)

Exemplo n.º 1

Arquivo: CIPTool_Example.cs Projeto: roddickchen/NCDK

        public void Main()
        {
            IAtomContainer mol         = new AtomContainer();
            IAtom          centralAtom = new Atom();

            #region
            IAtom[] ligandAtoms = mol.GetConnectedAtoms(centralAtom).ToArray();
            ITetrahedralChirality tetraStereo  = new TetrahedralChirality(centralAtom, ligandAtoms, TetrahedralStereo.AntiClockwise);
            CIPChirality          cipChirality = CIPTool.GetCIPChirality(mol, tetraStereo);
            #endregion
        }