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
