Hi there, Has anyone tried installing the new release on Mac OS X Lion? I installed an earlier version on Leopard, had a few difficulties, but got there in the end. Would be great to know if any one had any advice on installing on Lion before I give it a go!
Thanks Sarah Langdon On 8 Oct 2011, at 17:40, Greg Landrum wrote: > I'm very happy to announce that the next version of the RDKit -- > 2011.09 (a.k.a Q3 2011) -- is released. > > The release notes are below. > > The source release is on the sourceforge downloads page: > http://sourceforge.net/projects/rdkit/files/rdkit/Q3_2011/ > The files can also be downloaded from the google project page: > http://code.google.com/p/rdkit/downloads/list > The binaries for Windows, Python 2.6 and Python 2.7 are uploaded > already. > > 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_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 The Institute of Cancer Research: Royal Cancer Hospital, a charitable Company Limited by Guarantee, Registered in England under Company No. 534147 with its Registered Office at 123 Old Brompton Road, London SW7 3RP. This e-mail message is confidential and for use by the addressee only. If the message is received by anyone other than the addressee, please return the message to the sender by replying to it and then delete the message from your computer and network. ------------------------------------------------------------------------------ The demand for IT networking professionals continues to grow, and the demand for specialized networking skills is growing even more rapidly. Take a complimentary Learning@Ciosco Self-Assessment and learn about Cisco certifications, training, and career opportunities. http://p.sf.net/sfu/cisco-dev2dev _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
