Greg, Thank you for the quick reply. I will check out the documentation and if questions arise, I'll post them through the mailing-list.
-Robert Kirk DeLisle On Wed, Aug 13, 2008 at 11:16 PM, Greg Landrum <[email protected]>wrote: > 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 <[email protected]> > 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 >
