Dear all, I'm very happy to announce that the next version of the RDKit -- 2010.09 (a.k.a Q3 2010) -- is released.
The release notes are below. The source release and windows binaries (python 2.6 only, again please let me know if anyone needs a python 2.5 release) are be on the sourceforge downloads page: http://sourceforge.net/projects/rdkit/files/rdkit/Q3_2010/ The files can also be downloaded from the google project page: http://code.google.com/p/rdkit/downloads/list I will be updating the online documentation in the next few days. 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_2010.09.1 ******* (Changes relative to Release_Q22010_1) !!!!!! IMPORTANT !!!!!! - Due to changes made to the layered fingerprinting code, fingerprints generated with this release are not compatible with fingerprints from earlier releases. - The default arguments to the Morgan fingerprinting code will yield fingerprints that are not backwards compatible. Acknowledgements: - Andrew Dalke, James Davidson, Paul Emsley, Peter Gedeck, Uwe Hoffmann, Christian Kramer, Markus Kossner, TJ O'Donnell, Gianluca Sforna, Nik Stiefl, Riccardo Vianello Bug Fixes: - A typo in the parameters for the Crippen clogp calculator was fixed. (issue 3057201) - some problems in the layered fingerprinting code were fixed. (issue 3030388) - a bug in the ring-finding code that could lead to incorrect results or crashes in large molecules was fixed. - the Murtagh clustering code should now execute correctly on recent versions of the MacOS. - some problems with the cairo canvas were fixed - a problem with matching non-default isotope SSS queries for molecules read in from CTABs was fixed (issue 3073163). - a problem with calculating AMW for molecules with non-default isotopes was fixed. New Features: - a PostgreSQL cartridge for similarity and substructure searching has been added to the RDKit distribution. - The Morgan fingerprinting code accepts additional arguments that control whether or not bond order and chirality are taken into account. By default chirality is ignored and the bond order is used. Another change with the MorganFPs is that ring information is now included by default. - 2D coordinates can now be generated for chemical reactions. - The functions IsMoleculeReactantOfReaction and IsMoleculeProductOfReaction have been added to the C++ interface. From python these are methods of the ChemicalReaction class: rxn.IsMoleculeReactant and rxn.IsMoleculeProduct - The default bond length for depiction can now be changed. - FCFP-like fingerprints can now be generated with the Morgan fingerprinting code by starting with feature invariants. - The close() method has been added to MolWriters. - Morgan, atom-pair, and topological-torsion fingerprints can now also be calculated as bit vectors. - RDKit and layered fingerprints can now be generated using only linear paths. - the function findAllPathsOfLengthMtoN() was added Deprecated modules (to be removed in next release): Removed modules: - rdkit/qtGui - rdkit/RDToDo - Projects/SDView Other: - As of this release a new version numbering scheme is being used: YYYY.MM.minor. An example, this release was done in Sept. of 2010 so it's v2010.09.1. - the RDBASE environment variable is no longer required. It will be used if set, but the code should work without it - The directory Contrib/M_Kossner contains two new contributions from Markus Kossner. - A change was made to the subgraph matching code that speeds up substructure searches involving repeated recursive queries. - the deprecated registerQuery argument has been removed from the substructure matching functions. - the empty header files AtomProps.h and BondProps.h have been removed. - in order to simplify the build process the test databases are now in svn - some python functions to calculate descriptors (i.e. pyMolWt, pyMolLogP, etc.) that have C++ equivalents have been removed to clean up the interface - the PIL canvas should no longer generate warnings - Thanks to the help of Gianluca Sforna and Riccardo Vianello, it is now much easier to package and distribute the RDKit. - the bjam-based build system has been removed. ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
