示例#1
0
        /// <summary> Finds a Smallest Set of Smallest Rings.
        /// The returned set is not uniquely defined.
        ///
        /// </summary>
        /// <deprecated> replaced by {@link #findSSSR()}
        /// </deprecated>
        /// <param name="ac">the molecule to be searched for rings
        /// </param>
        /// <returns>      a RingSet containing the SSSR
        /// </returns>
        static public IRingSet findSSSR(IAtomContainer ac)
        {
            UndirectedGraph molGraph = MoleculeGraphs.getMoleculeGraph(ac);

            CycleBasis.CycleBasis cycleBasis = new CycleBasis.CycleBasis(molGraph);

            return(toRingSet(ac, cycleBasis.cycles()));
        }
示例#2
0
        private CycleBasis.CycleBasis cycleBasis()
        {
            if (cycleBasis_Renamed_Field == null)
            {
                UndirectedGraph molGraph = MoleculeGraphs.getMoleculeGraph(atomContainer);

                cycleBasis_Renamed_Field = new CycleBasis.CycleBasis(molGraph);
            }
            return(cycleBasis_Renamed_Field);
        }
示例#3
0
        private CycleBasis.CycleBasis cycleBasis()
        {
            if (cycleBasis_Renamed_Field == null)
            {
                UndirectedGraph molGraph = MoleculeGraphs.getMoleculeGraph(atomContainer);

                cycleBasis_Renamed_Field = new CycleBasis.CycleBasis(molGraph);
            }
            return cycleBasis_Renamed_Field;
        }
示例#4
0
        /// <summary> Finds a Smallest Set of Smallest Rings.
        /// The returned set is not uniquely defined.
        /// 
        /// </summary>
        /// <deprecated> replaced by {@link #findSSSR()}
        /// </deprecated>
        /// <param name="ac">the molecule to be searched for rings 
        /// </param>
        /// <returns>      a RingSet containing the SSSR
        /// </returns>
        static public IRingSet findSSSR(IAtomContainer ac)
        {
            UndirectedGraph molGraph = MoleculeGraphs.getMoleculeGraph(ac);

            CycleBasis.CycleBasis cycleBasis = new CycleBasis.CycleBasis(molGraph);

            return toRingSet(ac, cycleBasis.cycles());
        }