[Rdkit-devel] Q1 2010 Release

[Greg L. <gre...@gm...>]

Dear all,

I'm very happy to announce that the next version of the RDKit --
Q12010_1 -- is released.

The release notes are below.

The source release and windows binaries (python 2.5 and 2.6) will be on
the sourceforge downloads page:
http://sourceforge.net/projects/rdkit/files/rdkit/Q1_2010/
The files can also be downloaded from the google project page:
http://code.google.com/p/rdkit/downloads/list

I will update the online documentation in the next week or so.

Thanks to the everyone who submitted bug reports and suggestions for
this release!

Please let me know if you find any problems with the release or have
suggestions for the next one.

-greg

******  Release_Q12010_1 *******
(Changes relative to Release_Q42009_1)

Acknowledgements:
 - Andrew Dalke, Jean-Marc Nuzillard, Noel O'Boyle, Gianluca Sforna,
   Nik Stiefl, Anna Vulpetti

Bug Fixes
 - Substantial improvements were made to the SLN parser
 - A bad depiction case was fixed. (issue 2948402)
 - Hs added to planar carbons are no longer in the same plane as the
   other atoms. (issue 2951221)
 - Elements early in the periodic table (e.g. Mg, Na, etc.) no longer
   have their radical counts incorrectly assigned. (issue 2952255)
 - Some improvements were made to the v3k mol file parser. (issue
   2952272)
 - Double bonds with unspecified stereochemistry are now correctly
   flagged when output to mol files. (issue 2963522)
 - A segmentation fault that occured when kekulizing modified
   molecules has been fixed. (issue 2983794)

New Features
 - The MaxMin diversity picker can now be given a seed for the random
   number generator to ensure reproducible results.

Other
 - the vflib source, which is no longer used, was removed from the
   External source tree. It's still available in svn at rev1323 or via
   this tarball:
   http://rdkit.svn.sourceforge.net/viewvc/rdkit/trunk/External/vflib-2.0.tar.gz?view=tar&pathrev=1323
 - the directory Contrib has been added to the RDKit distribution to
   house contributions that don't necessarily fit anywhere else. The
   first contribution here is a collection of scripts required to
   implement local-environment fingerprints contributed by Anna
   Vulpetti.
 - Some optimization work was done on the molecule initialization code:
   reading in molecules is now somewhat faster.
 - Some optimization work was done on the RDK and Layered fingerprinting code.