Пример #1
0
        public static string ToMolBlock(IAtomContainer mol)
        {
            string ret = null;

            using (var sr = new StringWriter())
            {
                try
                {
                    using (var w = new MDLV2000Writer(sr))
                    {
                        w.WriteMolecule(mol);
                    }
                    ret = sr.ToString();
                }
                catch (Exception)
                {
                }
            }
            return(ret);
        }
Пример #2
0
        /// <summary>
        /// Read molecules and their info from SD file.
        /// </summary>
        /// <param name="sdfName">File name of the SD File.</param>
        private static void _LoadSDFToNewSheet(string sdfName, ref object newSheet, ref int row)
        {
            var       keyIndex       = new Dictionary <string, int>();
            const int ColumnTitle    = 1;
            const int ColumnMolBlock = 2;
            int       endIndex       = ColumnMolBlock + 1; // for Title:1

            using (var suppl = Chem.SDMolSupplier(sdfName))
            {
                int numSuppliedMol = 0;

                foreach (var mol in suppl)
                {
                    if (mol == null)
                    {
                        continue;
                    }

                    if (newSheet == null)
                    {
                        newSheet = Globals.ThisAddIn.Application.Sheets.Add();
                        ((dynamic)newSheet).Cells[1, ColumnTitle]    = "Title";
                        ((dynamic)newSheet).Cells[1, ColumnMolBlock] = "MOL Text";
                    }
                    using (var sr = new StringWriter())
                    {
                        Excel.Range cells = ((dynamic)newSheet).Cells;
                        try
                        {
                            using (var w = new MDLV2000Writer(sr))
                            {
                                w.WriteMolecule(mol);
                            }
                            cells[row, ColumnTitle] = mol.Title;
                            foreach (var prop in mol.GetProperties())
                            {
                                switch (prop.Key)
                                {
                                case string key:
                                    if (key.Equals(CDKPropertyName.Title, StringComparison.Ordinal))
                                    {
                                        break;
                                    }
                                    if (!keyIndex.TryGetValue(key, out int index))
                                    {
                                        keyIndex[key]   = (index = endIndex++);
                                        cells[1, index] = key;
                                    }
                                    cells[row, index] = prop.Value.ToString();
                                    break;

                                default:
                                    break;
                                }
                            }
                        }
                        catch (CDKException exception)
                        {
                            cells[row, ColumnTitle] = exception.Message;
                        }
                        cells[row, ColumnMolBlock] = sr.ToString();
                    }
                    row++;

                    numSuppliedMol++;
                    if (EnableProgressBar)
                    {
                        ProgressDialog.Current.ReportWithCancellationCheck($"Reading: {numSuppliedMol}");
                    }
                }
            }
        }