Hi All, 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. I also implemented the ElectroShape (http://www.springerlink.com/content/k38872p73x175023/) method in Python. There is no RDKit version yet but I could add it to the repository (https://bitbucket.org/aschreyer/electroshape) if someone has a go at it (using the OEChem version as example). Cheers, Adrian ------------------------------------------------------------------------------ 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
