On Sat, Apr 21, 2012 at 8:13 AM, Greg Landrum <[email protected]> wrote: > > One of the things on my ToDo list is to revisit the fingerprint > representation in the RDKit with an eye to speeding up similarity (and > other) calculations. This will make a difference, probably a big one, > but it's not going to reach the level of performance that Andrew has > achieved in his package.
I just checked in a small change to the RDKit bit vector code that makes a huge difference in similarity performance: the time required to do 2000x2000 similarity calculations has been reduced from 9.30 seconds to 0.86 seconds. Gonzalo: Thanks for pointing out the performance problem. -greg ------------------------------------------------------------------------------ For Developers, A Lot Can Happen In A Second. Boundary is the first to Know...and Tell You. Monitor Your Applications in Ultra-Fine Resolution. Try it FREE! http://p.sf.net/sfu/Boundary-d2dvs2 _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
