Steve,
You can do this now, no reorganization. Just double checking, you're
comping from SMILES right? If you only care about getting an image and not
the layout skip the StructureDiagramGenerator entirely.
> SmilesParser smipar = new
> SmilesParser(SilentChemObjectBuilder.getInstance());
> IAtomContainer mol =
> smipar.parseSmiles("[Cu+].CC#N.CC#N.CC#N.CC#N.F[P-](F)(F)(F)(F)F");
> DepictionGenerator dg = new DepictionGenerator().withAtomColors();
> dg.depict(mol).writeTo("~/Tetrakis(acetonitrile)copper(I)
> hexafluorophosphate.png");
>
> John
------------------------------------------------------------------------------
_______________________________________________
Cdk-user mailing list
[email protected]
https://lists.sourceforge.net/lists/listinfo/cdk-user