Hi Adrian, On Tue, Nov 6, 2012 at 10:37 AM, Adrian Schreyer <[email protected]> wrote: > > I have just published a little paper that describes Ultrafast Shape > Recognition with Credo Atom Types (USRCAT), an extension of the USR > algorithm that includes pharmacophoric information > (http://www.jcheminf.com/content/4/1/27/abstract). The paper also > describes a database implementation (PostgreSQL) technique that makes > it possible to screen > 5M moments/s. This could be quite useful in > combination with the 2D fingerprint methods in the RDKit cartridge. > > The source code is freely available at > https://bitbucket.org/aschreyer/usrcat. Besides the OEChem version > that I use, there is also a working RDKit version. I am not sure > however if this is the most idiomatic RDKit code, thefore I gladly > accept improved versions.
Nice! Thanks for releasing this and letting us know about it. -greg ------------------------------------------------------------------------------ LogMeIn Central: Instant, anywhere, Remote PC access and management. Stay in control, update software, and manage PCs from one command center Diagnose problems and improve visibility into emerging IT issues Automate, monitor and manage. Do more in less time with Central http://p.sf.net/sfu/logmein12331_d2d _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
