Quick update: there are now win64 binaries for the python2.7 wrapper and
java wrapper attached to that beta release.

Please post if you encounter any "strangeness" with the release.

-greg


On Mon, Oct 20, 2014 at 6:11 AM, Greg Landrum <greg.land...@gmail.com>
wrote:

> Dear all,
>
> In preparation for this week's RDKit UGM, I have tagged a beta of the next
> RDKit release here:
> https://github.com/rdkit/rdkit/releases/tag/2014_09_1beta1
>
> The relevant section of the release notes is below.
>
> I will try to get windows binaries up before the UGM starts on Wednesday.
>
> Unless major problems are found, I plan to do the actual release in about
> a week.
>
> Best,
> -greg
>
> ******  Release_2014.09.1 *******
> (Changes relative to Release_2014.03.1)
>
> Acknowledgements:
> Andrew Dalke, Jan Domanski, Patrick Fuller, Noel O'Boyle, Sereina
> Riniker, Alexander Savelyev, Roger Sayle, Nadine Schneider, Matt
> Swain, Paolo Tosco, Riccardo Vianello
>
> Bug Fixes:
> - Bond query information not written to CTAB
>  (github issue 266)
> - Bond topology queries not written to CTABs
>  (github issue 268)
> - Combined bond query + topology query not correctly parsed from CTAB
>  (github issue 269)
> - SWIG wrapped suppliers leak memory on .next()
>  (github issue 270)
> - SWIG wrappers don't build with SWIG 3.0.x
>  (github issue 277)
> - core leak from DataStructs.ConvertToNumpyArray
>  (github issue 281)
> - MolTransforms not exposed to Java wrapper
>  (github issue 285)
> - Seg fault in ReactionFromRxnBlock
>  (github issue 290)
> - BitInfo from GetHashedMorganFingerprint() has non-folded values
>  (github issue 295)
> - bad inchi for chiral S when the molecule is sanitized
>  (github issue 296)
> - Cannot generate smiles for ChEBI 50252
>  (github issue 298)
> - Either molecule-molecule substruct matching is wrong *OR* the docs for
> Atom::Match incorrect
>  (github issue 304)
> - fluorine F-F  gives segmentation fault with MMFF forcefield
>  (github issue 308)
> - cartridge: MACCS similarity wrong when using the builtin popcount and
> the index
>  (github issue 311)
> - Substructure Search via SMARTS implicit hydrogens
>  (github issue 313)
> - SMARTS output for [x] is wrong
>  (github issue 314)
> - Bonds not being set up properly in renumberAtoms
>  (github issue 317)
> - Python 2 code in python 3 branch
>  (github issue 326)
> - Linking error with ICC 15.0 on Linux
>  (github issue 327)
> - Using explicit hydrogens in the SMILES lead to the same AP FP for two
> different molecules
>  (github issue 334)
> - memory leaks when smiles/smarts parsers fail
>  (github issue 335)
> - No double bond stereo perception from CTABs when sanitization is turned
> off
>  (github issue 337)
> - missing MACCS key 44 might be found
>  (github issue 352)
> - Fixed a weakness in the angular restraint code
>  (github pull 261 from ptosco)
> - A few fixes to improve MMFF/UFF robustness
>  (github pull 274 from ptosco)
> - Static webGL rendering fix
>  (github pull 287 from patrickfuller)
> - Revert #include ordering in SmilesMolSupplier.cpp
>  (github pull 297 from mcs07)
> - Add missing include for RDDepict::compute2DCoords
>  (github pull 301 from baoilleach)
> - Herschbach-Laurie fallback implemented to fix GitHub 308
>  (github pull 312 from ptosco)
> - Issue #320 Making GetBestRMS more idiot-proof
>  (github pull 322 from jandom)
>
> New Features:
> - Should be able to do intramolecular bond breaking in reactions.
>  (github issue 58)
> - Support reactions in cartridge
>  (github issue 223)
> - Documentation of Inchi methods
>  (github issue 240)
> - add DescribeQuery() to Bond python wrapper
>  (github issue 267)
> - support avalon fingerprint in cartridge
>  (github issue 286)
> - support partial fragmentation with fragmentOnSomeBonds
>  (github issue 288)
> - Add calcNumHeterocycles() descriptor
>  (github issue 351)
> - C++ implementation of FMCS algorithm
> - Reordering feature for Butina clustering
>  (github pull 302 from sriniker)
> - Changes and new functions for the calculation of RMS values between
> conformers of a molecule
>  (github pull 306 from sriniker)
> - Extended chemical reaction functionality and add chemical reactions to
> cartridge
>  (github pull 315 from NadineSchneider)
> - Custom color to highlight atoms in Mol2Image
>  (github pull 316 from jandom)
> - Several different fingerprint algorithms for chemical reactions are now
> available
>
>
> New Database Cartridge Features:
> - Chemical reactions and several operations on them are now supported
> - Avalon fingerprints now supported (when support has been compiled in)
>
>
> New Java Wrapper Features:
> - FMCS implementation exposed
> - Fingerprints for chemical reactions
> - Possible core leak in some of the MolSuppliers was fixed
>
> Deprecated modules (to be removed in next release):
>
> Removed modules:
>
> Contrib updates:
>
> Other:
> - The RDKit now supports both python3 and python2.
> - There is now conda integration for the RDKit.
> - SMILES generation is substantially faster
>
>
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