On 10/04/12 12:01, Greg Landrum wrote: > On Tue, Apr 10, 2012 at 11:07 AM, Paul Emsley > <paul.ems...@bioch.ox.ac.uk> wrote: >> (Just making sure I have not missed anything...) >> >> Is there a function that generates unique atom names (using >> at->setProp("name", name) presumably) for a given molecule? (I don't see >> such a thing). > There is not. The corresponding python is pretty easy,
OK, thanks. I start to dip my toe in pythonic-rdkit waters... > but there's not > anything that's currently part of the RDKit. > > What are you interested in doing with the names? > > making pdbx restraints for macromolecular refinement and model-building. Cheers, Paul. ------------------------------------------------------------------------------ Better than sec? Nothing is better than sec when it comes to monitoring Big Data applications. Try Boundary one-second resolution app monitoring today. Free. http://p.sf.net/sfu/Boundary-dev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss