Dear Robert, This is a general-interest question so I'm also sending my reply to the mailing list.
On Wed, Aug 13, 2008 at 10:12 PM, Robert DeLisle <rkdeli...@gmail.com> wrote: > > I'm a new user of RDKit - may I congratulate you on an excellent package. I > look forward to using it in the future. Thanks for the kind words. > One thing I've noticed is that the various descriptors available are not > collected under a single heading, but rather are somewhat dispersed. Do you > have available a list of available descriptors and where to access them > within the API? All descriptors are of interest - simple MolWt, LogP, etc. > as well as topological (E-states, kappas, etc.), and fingerprint-based. Yes, the organization of all of this (and, particularly, the documentation of that organization) is somewhat lacking. Since the descriptor questions are coming more frequently now, I will bump that documentation up in priority. This morning I added a wiki page describing the descriptors that is more or less complete (aside from some lacking detail about the C++ descriptors): http://code.google.com/p/rdkit/wiki/DescriptorsInTheRDKit There's also one I'm still working on about fingerprints: http://code.google.com/p/rdkit/wiki/FingerprintsInTheRDKit I will continue to work on these and am happy to hear additional suggestions or comments. -greg
