I know this is not in the release notes so I shouldn't put my hopes up, but just to be safe... The ForwardXXXSupplier functionality didn't make the cut in this release (2011.12.1), right?
Will it be in the next one? - Jean-Paul Ebejer Early Stage Researcher On 15 January 2012 09:12, Greg Landrum <[email protected]> wrote: > I'm very happy to announce that the next version of the RDKit -- > 2011.12 (a.k.a Q4 2011) -- is released. > > The release notes are below. > > The source release is on the sourceforge downloads page: > http://sourceforge.net/projects/rdkit/files/rdkit/Q4_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_2011.12.1 ******* > (Changes relative to Release_2011.09.1) > > !!!!!! IMPORTANT !!!!!! > - The functions for creating bit vector fingerprints using atom pairs > and topological torsions have been changed. The new default > behavior will return different fingerprints than previous RDKit > versions. This affects usage from c++, python, and within the > postgresql cartridge. See the "Other" section below for more > details. > - Due to a bug fix in the parameter set, the MolLogP and MolMR > descriptor calculators now return different values for some > molecules. See the "Bug Fixes" section below for more details. > - To make storage more efficient, the size of the fingerprint > used to store morgan fingerprints in the database cartridge > has been changed from 1024 bits to 512 bits. If you update > the cartridge version all morgan and featmorgan fingerprints > and indices will need to be re-generated. > > Acknowledgements: > Andrew Dalke, JP Ebejer, Roger Sayle, Adrian Schreyer, Gianluca > Sforna, Riccardo Vianello, Toby Wright > > Bug Fixes: > - molecules with polymeric S group information are now rejected by the > Mol file parser. (Issue 3432136) > - A bad atom type definition and a bad smarts definition were fixed in > $RDBASE/Data/Crippen.txt. This affects the values returned by the > logp and MR calculators. (Issue 3433771) > - Unused atom-map numbers in reaction products now produce warnings > instead of errors. (Issue 3434271) > - rdMolDescriptors.GetHashedAtomPairFingerprint() now works. (Issue > 3441641) > - ReplaceSubstructs() now copies input molecule conformations to the > output molecule. (Issue 3453144) > - three-coordinate S and Se are now stereogenic (i.e. the > stereochemistry of O=[S@](C)F is no longer ignored). (Issue 3453172) > > New Features: > - Integration with the new IPython graphical canvas has been > added. For details see this wiki page: > http://code.google.com/p/rdkit/wiki/IPythonIntegration > - Input and output from Andrew Dalke's FPS format > (http://code.google.com/p/chem-fingerprints/wiki/FPS) for > fingerprints. > - The descriptor CalcNumAmideBonds() was added. > > New Database Cartridge Features: > - Support for PostgreSQL v9.1 > - Integration with PostgreSQL's KNN-GIST functionality. (Thanks to > Adrian Schreyer) > - the functions all_values_gt(sfp,N) and all_values_lt(sfp,N) were > added. > > New Java Wrapper Features: > - A function for doing diversity picking using fingerprint similarity. > - support for the Avalon Toolkit (see below) > > Deprecated modules (to be removed in next release): > - rdkit.Excel > - rdkit.ML.Descriptors.DescriptorsCOM > - rdkit.ML.Composite.CompositeCOM > > Removed modules: > - rdkit.WebUtils > - rdkit.Reports > - rdkit.mixins > > Other: > - Improvements to the SMARTS parser (Roger Sayle) > - The atom-pair and topological-torsion fingerprinting functions that > return bit vectors now simulate counts by setting multiple bits in > the fingerprint per atom-pair/torsion. The number of bits used is > controlled by the nBitsPerEntry argument, which now defaults to 4. > The new default behavior does a much better job of reproducing the > similarities calculated using count-based fingerprints: 95% of > calculated similarities are within 0.09 of the count-based value > compared with 0.22 or 0.17 for torsions and atom-pairs previously. > To get the old behavior, set nBitsPerEntry to 1. > - Optional support has been added for the Avalon Toolkit > (https://sourceforge.net/projects/avalontoolkit/) to provide an > alternate smiles canonicalization, fingerprint, and 2D coordination > generation algorithm. > - The SLN support can now be switched off using the cmake variable > RDK_BUILD_SLN_SUPPORT. > - There are now instructions for building the RDKit and the SWIG > wrappers in 64bit mode on windows. > > ------------------------------------------------------------------------------ > RSA(R) Conference 2012 > Mar 27 - Feb 2 > Save $400 by Jan. 27 > Register now! > http://p.sf.net/sfu/rsa-sfdev2dev2 > _______________________________________________ > Rdkit-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/rdkit-discuss ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! 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