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.
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