On Fri, Sep 30, 2011 at 4:44 AM, Greg Landrum <greg.land...@gmail.com> wrote: > >> The MOE descriptor lip_don seems to exactly reproduce these 'bond count' >> numbers for my set of compounds. So I guess my question is - shouldn't >> we be counting the NH and OH bonds for Lipinski-like counting? (and I >> guess this is what MOE's lip_don is for) > > I think we should be, yes. I believe that this is a bug in the current > Lipinski.NHOHCount() function and I will go ahead and fix it. Thanks > for pointing it out.
The bug report: https://sourceforge.net/tracker/?func=detail&aid=3415534&group_id=160139&atid=814650 the fix is now checked in. It will be in the next RDKit release (coming soon). With the fix I also bumped the version number of that descriptor to 2.0.0. -greg ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
