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.
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