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).
Maybe it goes without saying, but it might be a good idea to read up on the InChI. On 22 March 2015 at 10:31, PaulvanMaaren <openbabel-de...@vanmaaren.org> wrote: > 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 files: > > $ babel -i mol2 /tmp/1H-tetrazole.mol2 -o inchi > InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) > 1 molecule converted > 7 info messages 9 audit log messages > $ babel -i mol2 /tmp/2H-tetrazole.mol2 -o inchi > InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5) > 1 molecule converted > 7 info messages 9 audit log messages > > although if you look at them with eg jmol, they are clearly different. I think > that is wrong, but what is causing this problem is not clear to me. > > Any hints will be appreciated. > > -- > Regards, > > Paul van Maaren > > > ------------------------------------------------------------------------------ > Dive into the World of Parallel Programming The Go Parallel Website, sponsored > by Intel and developed in partnership with Slashdot Media, is your hub for all > things parallel software development, from weekly thought leadership blogs to > news, videos, case studies, tutorials and more. Take a look and join the > conversation now. http://goparallel.sourceforge.net/ > _______________________________________________ > OpenBabel-Devel mailing list > OpenBabel-Devel@lists.sourceforge.net > https://lists.sourceforge.net/lists/listinfo/openbabel-devel > ------------------------------------------------------------------------------ Dive into the World of Parallel Programming The Go Parallel Website, sponsored by Intel and developed in partnership with Slashdot Media, is your hub for all things parallel software development, from weekly thought leadership blogs to news, videos, case studies, tutorials and more. Take a look and join the conversation now. http://goparallel.sourceforge.net/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
