On 30 September 2011 07:32, green69 <gcinci...@gmail.com> wrote: > OK guys, thank you so much for your explanation!!! Now it results clear to > me. > > I asked because I've never seen before an EXPLICIT definition of > regio-isomery on a SMILES so I couldn't understand. I was believing that in > SMILES the regio-isomery definition was simply following the chemistry > cis-trans rules (and then making explicit only the group with higher > priority at each side of the double bond. > > Now than I know how is work, openbabel solution it seem to me clear and > easier. Than you again! > > P.S. Please, do you know if it exist a document where I can found all the > rules followed by openbabel for the SMILES canonization?
It doesn't exist I'm afraid, Mr Anonymous. But here's another quirky rule we use which people probably don't realise; the first cis/trans bond symbol for any double bond (or series of interdependent double bonds) is always a forward slash (as far as I can recall). That's one way to tell whether Open Babel has generated a particular SMILES string, or another toolkit :-) C:\Users\Noel>obabel -:C\C=C/Br -osmi C/C=C\Br 1 molecule converted C:\Users\Noel>obabel -:C\C=C/C=C/Br -osmi C/C=C\C=C\Br 1 molecule converted - Noel ------------------------------------------------------------------------------ All of the data generated in your IT infrastructure is seriously valuable. Why? It contains a definitive record of application performance, security threats, fraudulent activity, and more. Splunk takes this data and makes sense of it. IT sense. And common sense. http://p.sf.net/sfu/splunk-d2dcopy2 _______________________________________________ OpenBabel-discuss mailing list OpenBabel-discuss@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
