On 21 February 2012 20:08, Tim Vandermeersch <tim.vandermeer...@gmail.com> wrote: > 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).
Do you think that the implementation is buggy, or the description by Sayle is buggy? (The latter certainly seems a bit ambiguous) I'll be talking to Roger in the near future, so if you have some questions, I can pass them on. > 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. Probably better not to check it in, in that case. Could you send it to me off-list, though, and I might play with it a bit. - Noel ------------------------------------------------------------------------------ Virtualization & Cloud Management Using Capacity Planning Cloud computing makes use of virtualization - but cloud computing also focuses on allowing computing to be delivered as a service. http://www.accelacomm.com/jaw/sfnl/114/51521223/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
