Hi Quentin, On Thu, Apr 11, 2013 at 7:39 AM, Quentin Delettre <quentin.delet...@gmail.com> wrote: > > I was more concerned about algorithms/implementation, pitfalls that > could happen and performance.
The scope of what you're trying to do (1500 molecules vs 3000 fragments) is not particularly large. You should be fine with just doing the substructure searches. -greg ------------------------------------------------------------------------------ Precog is a next-generation analytics platform capable of advanced analytics on semi-structured data. The platform includes APIs for building apps and a phenomenal toolset for data science. Developers can use our toolset for easy data analysis & visualization. Get a free account! http://www2.precog.com/precogplatform/slashdotnewsletter _______________________________________________ Rdkit-discuss mailing list Rdkit-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
