On Mon, Oct 10, 2011 at 4:54 PM, <[email protected]> wrote: > >> >> One suggestion would be to try doing a two class model (either combine >> two of your classes together or use only classes 0 and 2 in the >> training) and see if that helps. Another would be try using different >> descriptors. You might be able to get something useful with the >> FeatMorgan fingerprints (similar to the FCFP fingerprints). > > Just to be on the sure side: is this the correct call for the feature > morgan fingerprints (radius=2)? > > AllChem.GetMorganFingerprintAsBitVect(x,2,2048,useFeatures=True)
Yes. That's similar to FCFP-4. It might also be worth trying to see what happens if you use radius=1 (that's the second parameter) -greg ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
