Hi,
Looks like I'm never going to have time to do a really thorough write up of
the UGM. In the interests of getting something out there, I guess I will do
something short.
>From my point of view, the UGM was a great success. George did a great job
of getting everything organized, and everything went very smoothly. We had
an interesting set of talks, some good questions and discussions during the
talks, and a couple of very nice social activities at the pub.
The slides and ipython notebooks for many of the talks are available in
github:
https://github.com/rdkit/UGM_2013
A few things to note from the talks:
1) The code for PDB handling, MMFF94, and Open3DAlign is now all on the
trunk. It will be in the upcoming release.
2) Jameed updated the MMPA code in Contrib; the new version is definitely
worth checking out, as is Jameed's tutorial on how to use it (part of the
materials linked to above).
3) Jameed (and his employer) also contributed an implementation of the
Fraggle similarity algorithm described in his talk. The command line tools
are now in Contrib and the main similarity code is in
$RDBASE/rdkit/Chem/Fraggle. This will be in the upcoming release.
The roundtable produced a long list of ideas for future features/changes.
Some of these are already done, the rest will land in github as I manage to
find time.
We also had a discussion about the frequency of RDKit releases. It seems
that the quarterly release cycle creates extra work for the community as
well as me, so we're going to switch to doing releases every six months. If
a critical bug is found (and fixed!) I'll do a patch release, but new
features and improvements will only be released twice a year. Anyone who
wants to stay on the "bleeding edge" can, of course, track the version of
the code in github. That doesn't get checked in without passing tests on at
least one platform. If this slower release cycle ends up creating problems,
we can always go back to three or four times a year.
Many many thanks to everyone for participating; in particular everyone who
did a presentation or tutorial and George for the organization. I'm already
looking forward to next year!
-greg
------------------------------------------------------------------------------
October Webinars: Code for Performance
Free Intel webinars can help you accelerate application performance.
Explore tips for MPI, OpenMP, advanced profiling, and more. Get the most from
the latest Intel processors and coprocessors. See abstracts and register >
http://pubads.g.doubleclick.net/gampad/clk?id=60135991&iu=/4140/ostg.clktrk
_______________________________________________
Rdkit-discuss mailing list
Rdkit-discuss@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
