Hi Noel, On Sat, Feb 18, 2012 at 8:27 PM, Noel O'Boyle <baoille...@gmail.com> wrote: > Hey Tim, > > I hope all is well with you. > > Someone was just asking me whether this is possible to enumerate > tautomers with OB (for ligand preparation for docking), and I've just > discovered your tautomerism code from last November. > > The code seems to implement Roger Sayle's recipe up until the > keto/enol part. Are you planning to add in support for keto/enol in > the future?
That's correct. I have the code to do keto/enol tautomerism as described by Sayle's algorithm. However, there are two issues with this. The first is that many unreasonable tautomers are generated. The second is that it does not "roundtrip" (starting from any enumerated tautomer you should get the same set of tautomers, this is not the case). If you really want the keto/enol tautomerism as described by Sayle, I can commit the code tomorrow. I was still working on a better solution for this problem. Tim > - Noel ------------------------------------------------------------------------------ Keep Your Developer Skills Current with LearnDevNow! The most comprehensive online learning library for Microsoft developers is just $99.99! Visual Studio, SharePoint, SQL - plus HTML5, CSS3, MVC3, Metro Style Apps, more. Free future releases when you subscribe now! http://p.sf.net/sfu/learndevnow-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
