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. ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
