On Thu, 4 Oct 2018 at 20:48, Nils Weskamp <nils.wesk...@gmail.com> wrote:
> Hi Thomas, > > my understanding was always that RDK5 corresponds to maxPath = 5. I'm > not sure if significantly longer path lengths (e.g. 12) actually > "increase the amount of information" since they also increase the risk > of bit collisions in folded fingerprints. > If you increase the fpSize to 8192, won't you reduce the risk of bit collisions? > > Am 04.10.2018 um 19:56 schrieb Thomas Evangelidis: > > Hi Nils, > > > > In general, yes, but there are still cases where RDK5 gives better ML > > models that ECFP or FCFP (i.e. the HSP90 dataset from D3R GC2015). In > > the end, I combine them all. Anyway, we are out of topic and I am afraid > > I won't get an answer to my original question. > > > > Thomas > -- ====================================================================== Dr Thomas Evangelidis Research Scientist IOCB - Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences <https://www.uochb.cz/web/structure/31.html?lang=en> Prague, Czech Republic & CEITEC - Central European Institute of Technology <https://www.ceitec.eu/> Brno, Czech Republic email: teva...@gmail.com website: https://sites.google.com/site/thomasevangelidishomepage/
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