Re: [OpenBabel-Devel] 1H-tetrazole and 2H-tetrazole

2015-03-22 Thread Noel O'Boyle
This is more an email for the discuss list, rather than developers. But the answer is that this is a feature of the InChI, not a problem. It normalises some tautomers. The \h1H,(H,2,3,4,5) means that the atoms 2, 3, 4 and 5 (the numbering is specific to InChI) share one H (as far as I remember).

[OpenBabel-Devel] 1H-tetrazole and 2H-tetrazole

2015-03-22 Thread PaulvanMaaren
Hi, I hope someone can shed some light on the two attached files. I created them with http://molcalc.org/: http://molcalc.org/calculation/d45370bbcbe2b74256e1abae75165d8f http://molcalc.org/calculation/b7a6e900f56389dca53aba08000bda33 When I run openbabel on them I get the same InChI for both