On Sun, Oct 07, 2012 at 08:19:07PM +0100, Noel O'Boyle wrote: > On 6 October 2012 16:13, Reinis Danne <[email protected]> wrote: > > On Sat, Oct 06, 2012 at 01:06:51PM +0200, David van der Spoel wrote: > > OB wiki SMARTS page [1] mentions that OB SMARTS implementation > > "is known to not currently support Tetrahedral stereochemistry > > involving a lone pair (e.g. at a sulfoxide)", but I'm not sure > > if that is still the case. Anyhow that is an issue which can be > > fixed. > > This is still the case. Probably best to fix the SMARTS going forward > if that indeed fixes the problem. Support for 'regular' tet stereo in > SMARTS was only added in Nov of last year as far as I remember...
As far as bond order perception is concerned stereochemistry is irrelevant. Connectivity information was enough to set proper SO bond orders (see r5034). The wiki text catched my eye since I tought there might be a smarts pattern saying [#16D3tetrahedral] which could be used to define sulfoxide bondtypes. Reinis ------------------------------------------------------------------------------ Don't let slow site performance ruin your business. Deploy New Relic APM Deploy New Relic app performance management and know exactly what is happening inside your Ruby, Python, PHP, Java, and .NET app Try New Relic at no cost today and get our sweet Data Nerd shirt too! http://p.sf.net/sfu/newrelic-dev2dev _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
