On 15 June 2012 04:36, Greg Landrum <[email protected]> wrote: > Hi JP, > > On Wed, Jun 13, 2012 at 12:03 PM, JP <[email protected]> wrote: >> > hmm, nice idea. How about this: > http://code.google.com/p/rdkit/wiki/ClusteringMolecules > > -greg
Bravo! Many thanks Greg -- this is really helpful -- I knew there weren't more than a handful of lines to do this - I just couldn't figure out the data structures on my own. Andrew - that scikit-learn pointer looks really interesting! Now let me look for an excuse to use it. :) Thanks -JP ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
