I think Noel is a few hours ahead of me, so I'll have to play catch-
up. :-)
Hi Greg and company! I think we talked at some point about YAHhMOP
during my postdoc at Cornell.
Browsing through the thread, I see your comment that RDKit stuff
isn't nearly as optimized or "battle-tested" as Daylight (or
presumably Open Babel).
You also seem worried that if the project will have more users,
you'll spend lots of time answering questions.
From my perspective, neither of these have been problems with Open
Babel. Of course at this point, we also have more users and
developers, so the burden of support is spread over more people.
(Noel, for example, has been very active, as you've probably
noticed. :-)
What I'm curious about is the question of collaboration/merging
efforts. I haven't had enough time to sit down and pour through your
code, but it looks like much of RDKit is complementary to Open Babel.
That is, what we do well (arbitrary generic data, file formats,
"battle-tested," etc.) is not something already in RDKit. We've
worked out installation/building on Mac, Linux, Windows, etc. and
automatic Python, Ruby, etc. interfaces using SWIG. We do have a
force field framework, and it has at least partial implementations of
MM2, MMFF94, and Ghemical (i.e., Tripos-5.2).
I also think we have a nice framework for adding additional features
like force fields, fingerprints, file formats. It's all plugins that
can be dynamically loaded.
OTOH, we've been discussing an effort for an "Open Babel 3.0" where
we break backwards compatibility and clean up some of the core code.
This would obviously be a fairly significant undertaking. Many of the
features and changes requested are along the lines of RDKit's codebase.
Fortunately, the weekend is coming up. Do you think that:
a) There's some complementary overlap between RDKit and Open Babel
b) Collaboration and/or merging might be good for both projects?
(e.g., we'd certainly help improve the documentation, etc.)
Obviously, the combined project would have some GPL bits and some BSD
bits.
Is this just a crazy idea?
Cheers,
-Geoff
