Great! Good job Greg!
Will try to build for C++ tomorrow
On 30 June 2010 21:16, Greg Landrum <greg.land...@gmail.com> wrote:
> Dear all,
>
> I'm very happy to announce that the next version of the RDKit --
> Q22010_1 -- is released.
>
> The release notes are below.
>
> The source release and windows binaries (python 2.6 only this time,
> please let me know if anyone needs a python 2.5 release) will be on
> the sourceforge downloads page:
> http://sourceforge.net/projects/rdkit/files/rdkit/Q2_2010/
> The files can also be downloaded from the google project page:
> http://code.google.com/p/rdkit/downloads/list
>
> I have also updated the online documentation.
>
> 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_Q22010_1 *******
> (Changes relative to Release_Q12010_1)
>
> !!!!!! IMPORTANT !!!!!!
> - There are a couple of refactoring changes that affect people using
> the RDKit from C++. Please look in the Other section below for a list.
> - If you are building the RDKit yourself, changes made in this
> release require that you use a reasonably up-to-date version of
> flex to build it. Please look in the Other section below for more
> information.
>
> Acknowledgements:
> - Andrew Dalke, James Davidson, Kirk DeLisle, Thomas Heller, Peter Gedeck,
> Greg Magoon, Noel O'Boyle, Nik Stiefl,
>
> Bug Fixes:
> - The depictor no longer generates NaNs for some molecules on
> windows (issue 2995724)
> - [X] query features work correctly with chiral atoms. (issue
> 3000399)
> - mols will no longer be deleted by python when atoms/bonds returned
> from mol.Get{Atom,Bond}WithIdx() are still active. (issue 3007178)
> - a problem with force-field construction for five-coordinate atoms
> was fixed. (issue 3009337)
> - double bonds to terminal atoms are no longer marked as "any" bonds
> when writing mol blocks. (issue 3009756)
> - a problem with stereochemistry of double bonds linking rings was
> fixed. (issue 3009836)
> - a problem with R/S assignment was fixed. (issue 3009911)
> - error and warning messages are now properly displayed when cmake
> builds are used on windows.
> - a canonicalization problem with double bonds incident onto aromatic
> rings was fixed. (issue 3018558)
> - a problem with embedding fused small ring systems was fixed.
> (issue 3019283)
>
> New Features:
> - RXN files can now be written. (issue 3011399)
> - reaction smarts can now be written.
> - v3000 RXN files can now be read. (issue 3009807)
> - better support for query information in mol blocks is present.
> (issue 2942501)
> - Depictions of reactions can now be generated.
> - Morgan fingerprints can now be calculated as bit vectors (as
> opposed to count vectors.
> - the method GetFeatureDefs() has been added to
> MolChemicalFeatureFactory
> - repeated recursive SMARTS queries in a single SMARTS will now be
> recognized and matched much faster.
> - the SMILES and SMARTS parsers can now be run safely in
> multi-threaded code.
>
> Deprecated modules (to be removed in next release):
> - rdkit/qtGui
> - Projects/SDView
>
> Removed modules:
> - SVD code: External/svdlibc External/svdpackc rdkit/PySVD
> - rdkit/Chem/CDXMLWriter.py
>
> Other:
> - The large scale changes in the handling of stereochemistry were
> made for this release. These should make the code more robust.
> - If you are building the RDKit yourself, changes made in this
> release require that you use a reasonably up-to-date version of
> flex to build it. This is likely to be a problem on Redhat, and
> redhat-derived systems. Specifically: if your version of flex is
> something like 2.5.4 (as opposed to something like 2.5.33, 2.5.34,
> etc.), you will need to get a newer version from
> http://flex.sourceforge.net in order to build the RDKit.
>
> - Changes only affecting C++ programmers:
> - The code for calculating topological-torsion and atom-pair
> fingerprints has been moved from $RDBASE/Code/GraphMol/Descriptors
> to $RDBASE/Code/GraphMol/Fingerprints.
> - The naming convention for methods of ExplicitBitVect and
> SparseBitVect have been changed to make it more consistent with
> the rest of the RDKit.
> - the bjam-based build system should be considered
> deprecated. This is the last release it will be actively
> maintained.
>
>
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--
Dr. Evgueni Kolossov (PhD)
ekolos...@gmail.com
Scientific Software Solutions Ltd.
www.scisoftpro.com
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