[Rdkit-discuss] Q3 2009 release

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

Dear all,

I'm very happy to announce that the next version of the RDKit --
Q32009_1 -- is released.

The release notes are below.

The source release and windows binaries (python 2.5 and 2.6) are on
the sourceforge downloads page:
http://sourceforge.net/projects/rdkit/files/rdkit/Q3_2009/
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 this week.

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_Q32009_1 *******
(Changes relative to Release_Q22009_1)

!!!!!! IMPORTANT !!!!!!
  - Due to bug fixes in the boost random-number generator, RDK
    fingerprints generated with boost 1.40 are not backwards
    compatible with those from earlier versions.

Acknowledgements
  - Uwe Hoffmann, Nik Stiefl, George Magoon, Ari Gold-Parker,
    Akihiro Yokota, Kei Taneishi, Riccardo Vianello, Markus Kossner

Bug Fixes
  - the canonOrient argument to the depiction code now works
    (issue 2821647)
  - typo in the depictor 2D embedding code fixed
    (issue 2822883)
  - single aromatic atoms in chains now (correctly) fail sanitization
    (issue 2830244)
  - problem with embedding and fused rings fixed
    (issue 2835784)
  - crash when reading some large molecules fixed
    (issue 2840217)
  - trailing newline in TemplateExpand.py fixed
    (issue 2867325)
  - fingerprint incompatibility on 64bit machines fixed
    (issue 2875658)
  - PropertyMol properties are now written to SD files
    (issue 2880943)

New Features
  - to the extent possible, reactions now transfer coordinates from
    reactant molecules to product molecules (issue 2832951)
Other
  - the function DaylightFingerprintMol() has been removed
  - the outdated support for Interbase has been removed
  - the Compute2DCoords() function in Python now canonicalizes the
    orientation of the molecule by default.
  - the distance-geometry code should now generate less bad amide
    conformations. (issue 2819563)
  - the quality of distance-geometry embeddings for substituted- and
    fused-ring systems should be better.