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. 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
