On Sat, Apr 28, 2012 at 12:53 AM, Andrew Dalke <[email protected]> wrote: > > Now that Greg's on vacation ... ;)
Yeah, no fair! I can't test out the newest version for a whole week! > For the last 6-8 weeks I've been working on a new MCS algorithm to > find the MCS of a set of structures. This work has been funded by > Roche, with the explicit hope that it be incorporated into RDKit. This is excellent news for the RDKit. The lack of an MCS implementation has been a real hole in the functionality. > Greg Landrum and Jérôme Hert have provide test data set, and > Greg gave guidelines on the functionality he wants in an MCS > algorithm for RDKit. Many thanks to Andrew for doing this work and Jérôme and the rest of the folks at Roche for making it possible and contributing it to the open-source version of the RDKit! -greg ------------------------------------------------------------------------------ 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
