So no halogens? That seems... wrong.
----
Brian Kelley
> On Dec 22, 2016, at 11:49 AM, Greg Landrum <greg.land...@gmail.com> wrote:
>
>
>> On Thu, Dec 22, 2016 at 5:37 PM, Brian Cole <col...@gmail.com> wrote:
>> RMSD with auto-morph symmetries with hydrogens are crazy expensive to
>> calculate. Symmetry should be on by default, but without hydrogens. Would
>> even love to see the RMSD auto-morph symmetry code ignore trifluro type of
>> groups too as they dramatically increase the cost of the computation with
>> little added value.
>
> Ignoring the Hs with "getBestRMS" is certainly a must. The CF3s are also a
> good idea.
> Maybe it would make sense to have an option to ignore isomorphisms that only
> differ by swapping degree 1 atoms.
>
> -greg
>
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