All, we are currently helping a client in their compound selection procedures, and for this purpose we had to write some code in OB that generates scaffold topologies from the molecules. Currently we have implemented the Murcko scaffolds and the Oprea scaffolds (J. Chem. Inf. Model. 2008, 48, 1304-1310 and 1311-1324), and I was wondering if it would be a good idea to translate this code into some C++ classes that could be incorporated into the OB C++ API? Of course, I'm not talking about the 2.3 release!
Please let me know your thoughts. Hans ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
