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);
}
/// <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}");
}
}
}
}
