[Rdkit-devel] Q4 2009 Release

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

I'm very happy to announce that the next version of the RDKit --
Q42009_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/Q4_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_Q42009_1 *******
(Changes relative to Release_Q32009_1)

!!!!!! IMPORTANT !!!!!!
  - A bug fix in the SMARTS parser has changed the way atom-map
    numbers in Reaction SMARTS are parsed.
      Earlier versions of the RDKit required that atom maps be
      specified at the beginning of a complex atom query:
        [CH3:1,NH2]>>[*:1]O
      The corrected version only accepts this form:
        [CH3,NH2:1]>>[*:1]O
    This change may break existing SMARTS patterns.
  - A switch to using cmake as the build system instead of bjam has
    made the RDKit much easier to build.

Acknowledgements
  - Andrew Dalke, Kirk DeLisle, David Hall, Markus Kossner, Adrian
    Schreyer, Nikolaus Stiefl, Jeremy Yang

Bug Fixes
  - the SMARTS parser now correctly requires tha atom-map numbers be
    at the end of a complex atom query.
    (issue 1804420)
  - a bug in the way SMARTS matches are uniquified has been fixed
    (issue 2884178)

New Features
  - The new SMARTS atomic query feature "x" (number of ring bonds) is
    now supported.
  - The proof-of-concept for a SWIG-based wrapper around the RDKit has
    been expanded a bit in functionality. Samples are now included for
    Java, C#, and Python.
  - Information about the current RDKit and boost versions is now
    available from C++ (file RDGeneral/versions.h) and Python
    (rdBase.rdkitVersion and rdBase.boostVersion)
  - The KNN code now supports weighted nearest-neighbors calculations
    with a radius cutoff.

Other
  - The lapack dependency has been completely removed from the RDKit.
  - The supported build system for the RDKit is now cmake
    (http://www.cmake.org) instead of bjam. See the file INSTALL for
    the new installation instructions. Files for bjam are still
    included in the distribution but are deprecated and will be
    removed in a future version.