Re: [OpenBabel-Devel] Tautomerization issue

2012-04-24 Thread Craig James
On Tue, Apr 24, 2012 at 8:22 AM, Jörg Kurt Wegner wrote: > Third, I would highly recommend that we replace the tautomerization > framework with an alternative solution, e.g. the SMIRKS ennumeriation > from Markus Sitzman. The SMIRKS patterns are part of his publication > Article (sin10) > Sitzmann

[OpenBabel-Devel] Tautomerization issue

2012-04-24 Thread Jörg Kurt Wegner
Hi all, I am trying to get my head around the tautomer function. Here a few issues, could you help me getting into touch with Tim, or someone else being able to help with the tautomerization functionality? First, the canonical tautomer function is less tautomeric than I would wish for. The follow