On 13 October 2010 08:30, Pascal Muller <[email protected]> wrote: > Hi, > > > >> I guess that the SMARTS pattern you're using cannot handle acetals >> with explicit hydrogens. > > Ok - then, for now, I'll do the (hemi)acetal / (hemi)aminal search > before adding hydrogens. > >> I'm not going to go into the specifics of the SMARTS pattern - this one is >> too complicated. > > Yes, I don't fully understand it too... > >> If you're sure it's a bug in Open Babel rather an error in the SMARTS, > > I think there is no error in the smarts, but I not 100% sure. > I grab it from there: > http://ligand-expo.rcsb.org/dictionaries/fp_patterns.txt > Seems a reliable source, but there could be error like everywhere. > > By the way, if anyone as an other suggestions for (hemi)acetal / > (hemi)aminal smarts, I'll consider it. > >> could you file a bug >> at http://sourceforge.net/tracker/?group_id=40728&atid=428740. > > Yes, I'll do it, if you agree that the above web link should be > reliable for this smarts.
Well, just go ahead I'd say and file the bug. It'll be sorted out at some point. > Regards, > Pascal > > ------------------------------------------------------------------------------ > Beautiful is writing same markup. Internet Explorer 9 supports > standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. > Spend less time writing and rewriting code and more time creating great > experiences on the web. Be a part of the beta today. > http://p.sf.net/sfu/beautyoftheweb > _______________________________________________ > OpenBabel-discuss mailing list > [email protected] > https://lists.sourceforge.net/lists/listinfo/openbabel-discuss > ------------------------------------------------------------------------------ Beautiful is writing same markup. Internet Explorer 9 supports standards for HTML5, CSS3, SVG 1.1, ECMAScript5, and DOM L2 & L3. Spend less time writing and rewriting code and more time creating great experiences on the web. Be a part of the beta today. http://p.sf.net/sfu/beautyoftheweb _______________________________________________ OpenBabel-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/openbabel-discuss
