> where you want the RMSD without alignment (but still need automorphisms for
> the mapping).
I realized that "obrms" does the mapping...
-Geoff
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I've also got
http://baoilleach.blogspot.co.uk/2012/01/whats-up-dock-calculate-rmsd-between.html
where you want the RMSD without alignment (but still need
automorphisms for the mapping).
I'll see if I get a chance to do this today...
On 1 August 2017 at 16:09, Geoffrey Hutchison wrote:
>> I sho
> I should probably add this feature. In the meanwhile, one way would be to
> generate canonical labels and then shuffle the atoms of both into that order.
Considering this seems to be a common problem, perhaps a Pybel example script
is in order (e.g., read in two molecule files, assign the can
Thanks for the quick reply.
This feature would be extremely useful. I think it is a graph isomorphism
problem.
I’m not following the first method that you proposed. But the second method
you mentioned definitely works. In my case, I need to shuffle the atoms of the
benzene such that they ro
I should probably add this feature. In the meanwhile, one way would be to
generate canonical labels and then shuffle the atoms of both into that
order. Alternatively, if there's a way to get the mapping between two
molecules, you would just need to shuffle the atoms of one of them.
(on my phone so
