On Tue, Feb 12, 2013 at 7:56 AM, <[email protected]> wrote: >> > >> > how do the MOE and RDKit implementations of VSA descriptors correlate? >> > >> >> I've never checked, so I'm afraid I don't know. At the time we >> implemented the descriptors, we didn't have access to MOE. > > I could run a comparison between MOE and RDKit and place the results in the > wiki. However, if one considers your statements from below, then it may be > something like a "Fleissarbeit" (don't get the translation to English - it's > like hard work without much intellectual challenge), but of not that much > value for the community.
I believe that this is the case: it's not worth investing the time required.. > Thanks for this comprehensive answer! > What I'm actually looking for are interpretable descriptors before/after > building QSAR models. For that purpose, I started to read a little bit the > RDKit as well as the MOE documentation and stumbled on the different > treshold settings. Of course, my first thought was "Upps, what's that > difference?", but given your explanation, I feel much more comfortable now. > If I submit a paper in the near future, reviewers might give me a hard time, > but (1) you never know, maybe Greg is reviewing and (2) why should be MOE > more "correct" than RDKit? I don't think the reviewers should give you a hard time as long as you tell them which piece of software (and which version) you used to calculate the descriptors. What matters in the end is the model you built and that you can reproduce the calculation, not whose version of clogp you use. > To sum it up: By reading you email, I learnt a lot about RDKit's descriptor > world & history, and I'm eager to share my experiences. glad to hear it. > Once again, Greg, thanks for your elaborate post! you're welcome. :-) -greg ------------------------------------------------------------------------------ Free Next-Gen Firewall Hardware Offer Buy your Sophos next-gen firewall before the end March 2013 and get the hardware for free! Learn more. http://p.sf.net/sfu/sophos-d2d-feb _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
