Dear all, I'd like to start getting things ready for the next RDKit release. This will nominally be the Q3 2008 release, though it will probably actually happen in October.
As part of that preparation, I'm merging changes from some of the other branches into the trunk. This morning I merged in the iterative chirality branch. This happened in rev830: http://rdkit.svn.sourceforge.net/viewvc/rdkit?view=rev&revision=830 The handling of ring stereochemistry, i.e. molecules like c...@h]1cc[c@H](C)CC1, is still not 100% correct, but double bonds and chiral centers should now be right. There are some more details in this wiki page: http://code.google.com/p/rdkit/wiki/IterativeChirality The next merge I will do is to bring in the changes from the uBLAS branch: http://rdkit.svn.sourceforge.net/viewvc/rdkit/branches/uBLAS_8July2008/ The idea here is to remove the use of Lapack++ from the code by replacing it with the boost numeric bindings. There is some discussion of this on the wiki here: http://code.google.com/p/rdkit/wiki/GettingRidOfLapackPP This introduces another external dependency, which I'm not 100% happy about, but I think getting rid of Lapack++ is worth it. I will also get most/all of the open bugs in the tracker fixed before the release. Please let me know if you find any problems or have suggestions or questions, -greg
