static void MakePicture(string smiles, string filename)
{
int width = 200;
int height = 200;
RWMol mol = null;
mol = RWMol.MolFromSmiles(smiles);
if (mol == null)
{
mol = RWMol.MolFromSmarts(smiles);
}
if (mol == null)
{
throw new Exception($"Cannot recognize: '{smiles}'");
}
RDKFuncs.prepareMolForDrawing(mol);
if (filename.EndsWith(".svg"))
{
var view = new MolDraw2DSVG(width, height);
view.drawMolecule(mol);
view.finishDrawing();
using (var w = new StreamWriter(filename))
{
w.Write(view.getDrawingText());
Console.WriteLine($"{filename} is drawn.");
}
}
else if (filename.EndsWith(".png"))
{
var view = new MolDraw2DCairo(width, height);
view.drawMolecule(mol, Path.GetFileNameWithoutExtension(filename));
view.finishDrawing();
view.writeDrawingText(filename);
}
else
{
throw new Exception($"Not supported: {filename}");
}
}
public static RWMol MolFromSmarts(string smiles, bool mergeHs = false)
{
return(RWMol.MolFromSmarts(smiles, 0, mergeHs));
}
