Dear all, This morning I tagged the beta for the Q1 2011 (2011.03 in the new numbering) release in svn: http://rdkit.svn.sourceforge.net/viewvc/rdkit/tags/Release_2011_03_1beta1/
and uploaded a source distribution to the google code site: http://code.google.com/p/rdkit/downloads/detail?name=RDKit_2011_03_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_2011.03.1 ******* (Changes relative to Release_2010.12.1) Acknowledgements: - Eddie Cao, James Davidson, Kirk DeLisle, Peter Gedeck, George Magoon, TJ O'Donnell, Gianluca Sforna, Nik Stiefl, Bernd Wiswedel Bug Fixes: - The performance of SSSR finding for molecules with multiple highly-fused ring systems has been improved. (Issue 3185548) - Isotope information is now correctly saved when molecules are serialized (pickled). (Issue 3205280) - Generating SMILES for a molecule no longer changes the molecule. This fixes a round-trip bug with certain highly symmetric molecules read from SD files. (Issue 3228150) - Another bounds-matrix generation bug for highly (con)strained systems was fixed. (Issue 3238580) - Conformation information is now better handled by deleteSubstructs(), replaceSubstructs(), and replaceCore(). New Features: - the rdkit.Chem.Draw package has been significantly refactored. - Code for doing Murcko decomposition of molecules has been added. From Python this is in the module: rdkit.Chem.Scaffolds.MurckoScaffold It's available in C++ in the GraphMol/ChemTransforms area. - rdkit.Chem.AllChem.TransformMol() now takes optional arguments allowing the conformation to be transformed to be specified and other existing conformations to be preserved. - Calculations for most of the descriptors in rdkit.Chem.Lipinski and rdkit.Chem.MolSurf have been moved into C++. The python API is the same, but the calculations should be somewhat faster. - Extensive feature additions to the SWIG-based java wrapper. - The Chem.ReplaceCore() function is now better suited for use in R-group decomposition. - The Morgan fingerprinting code can now return information about which atoms set particular bits. - The function pathToSubmol() now copies coordinate information from conformations (if present). The function is also now available from Python - The path and subgraph finding code now takes an optional rootedAtAtom argument to allow only paths/subgraphs that start at a particular atom to be generated. - The function findAtomEnvironmentOfRadiusN has been added to allow circular atom environments to be located in molecules. - MolOps::assignStereochemistry now can also flag potential stereocenters that are not specified. New Database Cartridge Features: - the descriptor-calculation functions mol_numrotatablebonds(), mol_numheteroatoms(), mol_numrings(), and mol_tpsa() have been added. Deprecated modules (to be removed in next release): Removed modules: Other: - In C++, the functions CalcCrippenDescriptors and CalcAMW have been renamed calcCrippenDescriptors and calcAMW to make them consistent with the other descriptor calculators. - The molecule serialization (pickling) format has been changed. The new format is more compact. ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
