static void Demo()
{
var toluene = RWMol.MolFromSmiles("Cc1ccccc1");
var mol1 = RWMol.MolFromMolFile(Path.Combine("Data", "input.mol"));
var stringWithMolData = new StreamReader(Path.Combine("Data", "input.mol")).ReadToEnd();
var mol2 = RWMol.MolFromMolBlock(stringWithMolData);
using (var suppl = new SDMolSupplier(Path.Combine("Data", "5ht3ligs.sdf")))
{
while (!suppl.atEnd())
{
var mol = suppl.next();
if (mol == null)
{
continue;
}
Console.WriteLine(mol.getAtoms().Count);
using (var maccs = RDKFuncs.MACCSFingerprintMol(mol))
{
Console.WriteLine(ToString(maccs));
}
}
}
using (var gzsuppl = new ForwardSDMolSupplier(new gzstream("Data/actives_5ht3.sdf.gz")))
{
while (!gzsuppl.atEnd())
{
var mol = gzsuppl.next();
if (mol == null)
{
continue;
}
Console.WriteLine(mol.getAtoms().Count);
using (var maccs = RDKFuncs.MACCSFingerprintMol(mol))
{
Console.WriteLine(ToString(maccs));
}
}
}
}
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 = new SDMolSupplier(sdfName))
{
int numSuppliedMol = 0;
while (!suppl.atEnd())
{
using (var mol = suppl.next())
{
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";
}
Excel.Range cells = ((dynamic)newSheet).Cells;
try
{
using (var keys = mol.getPropList())
{
foreach (var key in keys)
{
switch (key)
{
case "_Name":
cells[row, ColumnTitle] = mol.getProp(key);
break;
default:
if (key.StartsWith("_", StringComparison.Ordinal))
{
break;
}
if (!keyIndex.TryGetValue(key, out int index))
{
keyIndex[key] = (index = endIndex++);
cells[1, index] = key;
}
var prop = mol.getProp(key);
cells[row, index] = prop;
break;
}
}
}
}
catch (Exception exception)
{
cells[row, ColumnTitle] = exception.Message;
}
cells[row, ColumnMolBlock] = mol.MolToMolBlock();
row++;
}
numSuppliedMol++;
if (EnableProgressBar)
{
ProgressDialog.Current.ReportWithCancellationCheck($"Reading: {numSuppliedMol}");
}
}
}
}