コード例 #1
0
        /// <summary>
        /// Convert mol to V2000 Molfile
        /// </summary>
        /// <param name="mol"></param>
        /// <returns></returns>

        public static string AtomContainerToMolfile(IAtomContainer mol)
        {
            java.io.StringWriter sw = new java.io.StringWriter();

            MDLV2000Writer writer = new MDLV2000Writer(sw);

            writer.write(mol);
            writer.close();
            sw.close();

            string molFile = sw.toString();

            return(molFile);
        }