Dear all, This morning I tagged the beta for the 2012.03 (Q1 2012 in the old numbering) release in svn: http://rdkit.svn.sourceforge.net/viewvc/rdkit/tags/Release_2012_03_1beta1/
and uploaded a source distribution to the google code site: http://code.google.com/p/rdkit/downloads/detail?name=RDKit_2012_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_2012.03.1 ******* (Changes relative to Release_2011.12.1) !!!!!! IMPORTANT !!!!!! - The atom-atom match behavior for non-query atoms has been changed. This affects the results of doing substructure matches using query molecules that are not constructed from SMARTS. Acknowledgements: JP Ebejer, Paul Emsley, Roger Sayle, Adrian Schreyer, Gianluca Sforna, Riccardo Vianello Bug Fixes: - the older form of group evaluations in Mol blocks is now correctly parsed. (Issue 3477283) - some problems with handling aromatic boron were fixed. (Issue 3480481) - the SD writer no longer adds an extra $$$$ when molecule parsing fails (Issue 3480790) - molecules in SD files that don't contain atoms are now parsed without warnings and their properties are read in. (Issue 3482695) - it's now possible to embed molecules despite failures in the triangle bounds checking (Issue 3483968) - Isotope information in Mol blocks is now written to M ISO lines instead of going in the atom block. (Issue 3494552) - Better 2D coordinates are now generated for neighbors of atoms with unspecified hybridization. (Issue 3487469) - Dummy atoms and query atoms are now assigned UNSPECIFIED hybridization instead of SP. (Issue 3487473) - Error reporting for SMARTS involving recursion has been improved. (Issue 3495296) - Some problems of queries and generating SMARTS for queries were resolved. (Issues 3496759, 3496799, 3496800) - It's now possible to do database queries with SMARTS that use the index. (Issue 3493156). - A series of problems related to thread safety were fixed. - Tracking the lifetime of owning molecules across the C++/Python border is now being handled better (Issue 3510149) - The AllChem module now imports successfully even if the SLN parser hasn't been built. New Features: - The molecular sanitization is now configurable using an optional command-line argument. - It's now possible to get information from the sanitization routine about which operation failed. - Suppliers support GetLastItemText() - ComputeDihedralAngle() and ComputeSignedDihedralAngle() were added to the rdkit.Geometry module. - computeSignedDihedralAngle() was added to the C++ API - ChemicalReactions now support a GetReactingAtoms() method - the Mol file and Mol block parsers, as well as the SD suppliers, now support an optional "strictParsing" argument. When this is set to False, problems in the structure of the input file are ignored when possible - EditableMols return the index of the atom/bond added by AddAtom/AddBond - rdkit.Chem.Draw.MolToImage() now supports an optional "legend" argument - The MolToSmiles function now supports an optional "allBondsExplicit" argument. New Database Cartridge Features: - the functions mol_from_smiles() and mol_from_smarts() were added New Java Wrapper Features: - the diversity picker now supports an optional random-number seed Deprecated modules (to be removed in next release): - rdkit.Excel Removed modules: - rdkit.ML.Descriptors.DescriptorsCOM - rdkit.ML.Composite.CompositeCOM Other: - Assigning/cleaning up stereochemistry is now considerably faster. This makes standard molecule construction faster. ------------------------------------------------------------------------------ This SF email is sponsosred by: Try Windows Azure free for 90 days Click Here http://p.sf.net/sfu/sfd2d-msazure _______________________________________________ Rdkit-devel mailing list Rdkit-devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-devel
