The part of your answer about Ullman and VF2 algorithms is what i was looking for.
Thanks Greg and Andrew. Le 11/04/2013 13:50, Andrew Dalke a écrit : > On Apr 11, 2013, at 1:39 PM, Quentin Delettre wrote: >> I was more concerned about algorithms/implementation, pitfalls that >> could happen and performance. > There are none. "Pretty much every cheminformatics toolkit can do > what you want." > > The toolkits I know of use either the Ullmann algorithm or the VF2 > algorithm. Most use VF2, and that transition occurred some 5 years ago. > > There are toolkit variations. In one benchmark I measured a factor of 5x > between RDKit and OEChem. There are also special cases where one toolkit > might be a lot better than another; Roger Sayle pointed out that there's > a huge variation for matching the radioactive isotopes. > > However, those won't be a problem in the scenario you described. You may > have to wait a few minutes longer for one toolkit than the other, but > RDKit does about 100,000 matches per second (for a simple match), so > could finish your task in less time then you've spent on this email > thread. > > Cheers, > > Andrew > da...@dalkescientific.com > > > > ------------------------------------------------------------------------------ > 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 ------------------------------------------------------------------------------ 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
