On Wed, Aug 24, 2011 at 10:05 AM, JP <[email protected]> wrote: > This is an awesome piece of software! > Many thanks Greg...
As long as I'm showing off, I might as well point this out too: In [13]: from rdkit.Chem import Draw In [14]: AllChem.GenerateDepictionMatching2DStructure(mol,patt) In [15]: ats = mol.GetSubstructMatch(patt) In [16]: Draw.ShowMol(mol,highlightAtoms=ats) or, if you'd rather have a file: In [17]: Draw.MolToImageFile(mol,'output.png',highlightAtoms=ats) Best, -greg ------------------------------------------------------------------------------ EMC VNX: the world's simplest storage, starting under $10K The only unified storage solution that offers unified management Up to 160% more powerful than alternatives and 25% more efficient. Guaranteed. http://p.sf.net/sfu/emc-vnx-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
