On 21 September 2013 13:55, Greg Landrum <[email protected]> wrote:
> Something JP is particularly going to like is that Paolo also added the
> out-of-plane term to the RDKit UFF implementation.
>
> This means that this bug:
> https://github.com/rdkit/rdkit/issues/62
> which was formerly this bug:
> http://sourceforge.net/p/rdkit/bugs/205/
> can finally be closed. :-)
>
With this and the MMFF implementation, when you are going to ask what
functionality is lacking in RDKit at this
UGM<https://rdkitugm2.eventbrite.co.uk/>in Cambridge, there is going
to be a quiet two minutes (until someone
remembers the PDB parser. Someone always remembers the PDB parser :) ).
Well done, Paolo - beer is on me at the
pub<http://en.wikipedia.org/wiki/The_Eagle_(pub)>
.
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