Dear all, This morning I tagged the beta for the Q2 2011 (2011.06 in the new numbering) release in svn: http://rdkit.svn.sourceforge.net/viewvc/rdkit/tags/Release_2011_06_1beta1/
and uploaded a source distribution to the google code site: http://code.google.com/p/rdkit/downloads/detail?name=RDKit_2011_06_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. One highlight I will call your attention to is that, thanks to some nice work from Eddie Cao, it is now possible to generate InChI codes from within the RDKit : In [2]: inchi = Chem.MolToInchi(Chem.MolFromSmiles('c1ccccc1C(=O)O')) In [3]: print inchi InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9) and then convert the InChIs to InChI keys: In [4]: print Chem.InchiToInchiKey(inchi) WPYMKLBDIGXBTP-UHFFFAOYSA-N There is also experimental and partial support for converting InChI back into a molecule: In [5]: m2 = Chem.MolFromInchi(inchi) In [6]: print Chem.MolToSmiles(m2) O=C(O)c1ccccc1 Note that this last bit is not something InChI is actually designed for, so it's probably not a good idea to rely on it. Best Regards, -greg ****** Release_2011.06.1 ******* (Changes relative to Release_2011.03.2) Acknowledgements: - Eddie Cao, Andrew Dalke, James Davidson, JP Ebejer, Bernd Wiswedel Bug Fixes: - A problem with similarity values between SparseIntVects that contain negative values was fixed. (Issue 3295215) - An edge case in SmilesMolSupplier.GetItemText() was fixed. (Issue 3299878) - The drawing code now uses dashed lines for aromatic bonds without kekulization. (Issue 3305420) - AllChem.ConstrainedEmbed works again. (Issue 3305420) - atomic RGP values from mol files are accessible from python (Issue 3313539) - M RGP blocks are now written to mol files. (Issue 3313540) - Atom.GetSymbol() for R atoms read from mol files is now correct. (Issue 3316600) - The handling of isotope specifications is more robust. - A thread-safety problem in SmilesWrite::GetAtomSmiles() was fixed. - some of the MACCS keys definitions have been corrected New Features: - The smiles, smarts, and reaction smarts parsers all now take an additional argument, "replacements", that carries out string substitutions pre-parsing. - There is now optional support for generating InChI codes and keys for molecules. - the atom pair and topological torsion fingerprint generators now take an optional "ignoreAtoms" argument - a function to calculate exact molecular weight was added. - new java wrappers are now available in $RDBASE/Code/JavaWrappers - the methods getMostCommonIsotope() and getMostCommonIsotopeMass() have been added to the PeriodicTable class. New Database Cartridge Features: Deprecated modules (to be removed in next release): - The original SWIG wrappers in $RDBASE/Code/Demos/SWIG are deprecated Removed modules: Other: - The quality of the drawings produced by both the python molecule drawing code and $RDBASE/Code/Demos/RDKit/Draw is better. - the python molecule drawing code will now use superscripts and subscripts appropriately when using the aggdraw or cairo canvases (cairo canvas requires pango for this to work). - $RDBASE/Code/Demos/RDKit/Draw now includes an example using cairo - A lot of compiler warnings were cleaned up. - The error reporting in the SMILES, SMARTS, and SLN parsers was improved. - the code for calculating molecular formula is now in C++ (Descriptors::calcMolFormula()) ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2d-c2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
