> The majority of these are errors in determination of the number of > implicit Hs. Basically, I call DeleteHydrogens and then AddHydrogens
Well, implicit valence is controlled in atomtyp.txt by a bunch of SMARTS patterns. You can add more specific rules to the bottom of the list -- the last pattern matched will "win." So there's definitely an easy way to fix these in the short term. -Geoff ------------------------------------------------------------------------------ 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-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
