I'm very happy to announce that the next version of the RDKit --
2012.06 (a.k.a Q2 2012) -- is released.

The release notes are below.

The source release is on the sourceforge downloads page:
http://sourceforge.net/projects/rdkit/files/rdkit/Q2_2012/
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, have also been uploaded.

The online version of the documentation at rdkit.org has been updated.

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_2012.06.1 *******
(Changes relative to Release_2012.03.1)

!!!!!! IMPORTANT !!!!!!
 - Some of the bug fixes affect the generation of SMILES. Canonical
   SMILES generated with this version of the RDKit will be different
   from previous versions.
 - Due to changes in the cartridge, indexes on molecule and bitvector
   fingerprint columns will need to be rebuilt.

Acknowledgements:
Andrew Dalke, JP Ebejer, Igor Filippov, Peter Gedeck, Jan Holst
Jensen, Adrian JasiƄski, George Papadatos, Andrey Paramonov, Adrian
Schreyer, James Swetnam

Bug Fixes:
 - Radicals are now indicated in molecular depictions. (Issue 3516995)
 - Calling .next() on an SDMolSupplier at eof no longer results in an
   infinite loop. (Issue 3524949)
 - Chirality perception no longer fails in large molecules.
   (Issue 3524984)
 - problem creating molblock for atom with four chiral nbrs
   (Issue 3525000)
 - A second sanitization leads to a different molecule.
   (Issue 3525076)
 - can't parse Rf atom in SMILES
   (Issue 3525668)
 - generates [HH2-] but can't parse it
   (Issue 3525669)
 - improper (re)perception of 1H-phosphole
   (Issue 3525671)
 - ForwardSDMolSupplier not skipping forward on some errors
   (Issue 3525673)
 - SMILES/SMARTS parsers don't recognize 0 atom maps
   (Issue 3525776)
 - R group handling in SMILES
   (Issue 3525799)
 - Canonical smiles failure in symmetric heterocycles
   (Issue 3526810)
 - Canonical smiles failure with "extreme" isotopes
   (Issue 3526814)
 - Canonical smiles failure with many symmetric fragments
   (Issue 3526815)
 - Canonical smiles failure with dependent double bonds
   (Issue 3526831)
 - Build Fails Due to Missing include in Code/RDBoost/Wrap.h
   (Issue 3527061)
 - Incorrect template parameter use in std::make_pair
   (Issue 3528136)
 - Canonicalization failure in cycle
   (Issue 3528556)
 - incorrect values reported in ML analysis
   (Issue 3528817)
 - Cartridge does not work on 32bit ubuntu 12.04
   (Issue 3531232)
 - Murcko Decomposition generates unuseable molecule.
   (Issue 3537675)
 - A few memory leaks were fixed in the Java Wrappers
 - The exact mass of molecules with non-standard isotopes is now
   calculated correctly.
 - The default (Euclidean) distance metric should now work with Butina
   clustering.
 - Some bugs in the depictor were fixed.
 - AvalonTools bug with coordinate generation for mols with no
   conformers fixed.

New Features:
 - ChemicalFeatures now support an optional id
 - Isotope handling has been greatly improved. Atoms now have a
   getIsotope() (GetIsotope() in Python) method that returns zero if
   no isotope has been set, the isotope number otherwise.
 - The function MolFragmentToSmiles can be used to generate canonical
   SMILES for pieces of molecules.
 - The function getHashedMorganFingerprint (GetHashedMorganFingerprint
   in Python) has been added.

New Database Cartridge Features:
 - The functions mol_from_smiles(), mol_from_smarts(), and
   mol_from_ctab() now return a null value instead of generating an
   error when the molecule processing fails. This allows molecule
   tables to be constructed faster.
 - The functions mol_to_smiles() and mol_to_smarts() have been added.
 - Creating gist indices on bit-vector fingerprint columns is faster.
 - The indexing fingerprint for molecular substructures has been changed.
   The new fingerprint is a bit slower to generate, but is
   considerably better at screening. More information here:
   http://code.google.com/p/rdkit/wiki/ImprovingTheSubstructureFingerprint

New Java Wrapper Features:

Deprecated modules (to be removed in next release):
 - Support for older (pre9.1) postgresql versions.

Removed modules:
 - rdkit.Excel
 - the code in $RDBASE/Code/PgSQL/RDLib
 - rdkit.Chem.AvailDescriptors : the same functionality is now available
   in a more useable manner from rdkit.Chem.Descriptors

Other:
 - Similarity calculations on ExplicitBitVectors should now be much faster
 - Use of [Xa], [Xb], etc. for dummy atoms in SMILES is no longer
   possible. Use the "*" notation and either isotopes (i.e. [1*],
   [2*]) or atom maps (i.e. [*:1], [*:2]) instead.
 - Initial work was done towards make the RDKit work on big endian
   hardware (mainly changes to the way pickles are handled)
 - Canonical SMILES generation is now substantially faster.

------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and 
threat landscape has changed and how IT managers can respond. Discussions 
will include endpoint security, mobile security and the latest in malware 
threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/
_______________________________________________
Rdkit-devel mailing list
Rdkit-devel@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/rdkit-devel

Reply via email to