Am 04.10.2018 um 20:53 schrieb Thomas Evangelidis: > 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?
Yes, by a factor of two. However, depending on the size and complexity of your compounds, I would expect that the number of bits growths significantly more (due to combinatorial explosion) when you go from path length 5 (or 7) to 12. Best, Nils _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
