Dear all, For historic reasons the RDKit currently uses an old and unmaintained library for doing linear algebra, Lapack++.
I've been intending for a while to switch to something else but haven't gotten around to doing so until recently. There's now a branch in svn that replaces the Lapack++ stuff with an actively maintained project built on top of boost called boost-bindings: http://mathema.tician.de/software/boost-bindings The branch is: http://rdkit.svn.sourceforge.net/viewvc/rdkit/branches/uBLAS_8July2008/ and some notes I took while going through the process are here: http://code.google.com/p/rdkit/wiki/GettingRidOfLapackPP The changes are pretty minimal: the only use of the Lapack++ stuff was in GraphMol/MolDiscriminators.cpp and the testing code in Numerics/EigenSolvers I've tested the update on win32, lin32, and lin64 and everything looks fine. My only worry with this is that it's introducing another "go here, download something, and copy it into a particularly directory" step into the "getting started" process, but that's more or less inevitable given the lack of a standard C++ library for doing linear algebra. If I don't hear any objections by Monday, I will go ahead and merge these changes into the trunk. Best Regards, -greg
