Dear all,
There are two quite active RDKit branches at the moment that I'm quite
excited about and that may be of interest to a broader audience:
- https://github.com/rdkit/rdkit/tree/python3-support:
This branch, primarily authored by Riccardo Vianello, includes a port of
the RDKit to work with python 3 (we've been testing with 3.4). Riccardo has
done the port in such a way that python 2 is still supported, so when we
merge this onto the trunk there will be one version of the RDKit that
supports both python2 and python3.
The work here is mostly done: we've encountered an incompatibility in
pickle formats between the two versions. This affects the tests, so we need
to either come up with a fix or figure out how to create a second set of
stored pickle files for the tests.
- https://github.com/rdkit/rdkit/tree/fmcs_port_21Feb2014:
This branch, primarily authored by Alexander Savelyev, is a "port" of
Andrew Dalke's FMCS code from Python to C++. The new version is frequently
faster than Andrew's code (it's not as obvious as one might think that this
would be true; Andrew's code is quite highly optimized), but, more
importantly, the fact that it's in C++ means that it can be used more
broadly. Once we're done with the branch, I will add support to the java
wrappers (so that we can do an FMCS knime node) and to the database
cartridge.
This work is also mostly done: I believe the C++ version is now feature
complete, we just need to add some more tests, do a last bit of performance
tweaking, and do a final code review and then I'll merge the code back onto
the trunk.
Both of these branches are certainly far enough along for others to try
them. So if you're feeling adventurous, please check one out and give it a
try!
Best,
-greg
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