Dear all, This morning I tagged the beta for the Q3 2011 (2011.09 in the new numbering) release in svn: http://rdkit.svn.sourceforge.net/viewvc/rdkit/tags/Release_2011_09_1beta1/
and uploaded a source distribution to the google code site: http://code.google.com/p/rdkit/downloads/detail?name=RDKit_2011_09_1beta1.tgz If there's demand for it, I will also put up a windows binary. As usual: if no show-stopper bugs appear, I will do the release itself in about a week. Excerpts from the release notes are below. Best Regards, -greg ****** Release_2011.09.1 ******* (Changes relative to Release_2011.06.1) !!!!!! IMPORTANT !!!!!! - A bug in the definition of the Lipinski HBD descriptor was fixed in this release. The descriptor Lipinski.NHOHCount will return different values for molecules containing Ns or Os with more than one attached H. Acknowledgements: Eddie Cao, Richard Cooper, Paul Czodrowski, James Davidson, George Papadatos, Riccardo Vianello Bug Fixes: - A problem with interpretation of stereochemistry from mol files was fixed (Issue 3374639) - Sterochemistry information for exocyclic double bonds in mol blocks is no longer lost. (Issue 3375647) - linear double bonds from mol files now have their stereochemistry set correctly(Issue 3375684) - Chirality for phosphates and sulfates is not longer automatically removed. (Issue 3376319) - A bug with the reading of query information from mol files was fixed. (Issue 3392107) - Sterochemistry is now cleaned up after processing mol2 files. (Issue 3399798) - mergeQueryHs now correctly handles atoms with multiple Hs (Issue 3415204) - mergeQueryHs now correctly handles atoms without initial query information (Issue 3415206) - the calcLipinskiHBD() (equivalent to Lipinski.NHOHCount) descriptor now correctly handles Ns or Os with multiple Hs. (Issue 3415534) - Morgan fingerprints generated using the fromAtoms argument now have all bits from those atoms set.(Issue 3415636) - A problem with the way MolSuppliers handle the EOF condition when built with the most recent versions of g++ was fixed. - Translation of RDKit stereochemistry information into InChI stereochemistry information is improved. New Features: New Database Cartridge Features: - molecules can now be built from mol blocks using the function mol_from_ctab(). The corresponding is_valid_ctab() function was also added. - the radius argument is now optional for the functions morganbv_fp, morgan_fp, featmorganbv_fp, and featmorgan_fp. The default radius for all four functions is 2. Deprecated modules (to be removed in next release): Removed modules: Other: - The documentation in $RDBASE/Docs/Book has been migrated to use Sphinx instead of OpenOffice. - The optional InChI support can now be built using a system installation of the InChI library. ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
