On 5 October 2010 02:58, Geoffrey Hutchison <ge...@geoffhutchison.net> wrote: > > On Oct 4, 2010, at 5:15 PM, Craig A. James wrote: > >> Something has gone badly wrong with the canonicalizer -- these are awful >> SMILES. The earlier version had rules that made for "nice looking" SMILES. >> These are a mess. I realize that the whole canonicalizer was rewritten for >> good reason, but we've now lost critical functionality. > > Do you think you can grab a list of some of the "nice looking" SMILES?
I know what Craig is talking about - I noticed this myself. I understood that the change in canonical numbering was introduced to overcome canonicalisation problems (just a few weeks ago actually). The question is, can we have the best of both worlds - correct canonicalisation and nice SMILES? To be honest, I'm happy with correct canonicalisation but I guess there's no harm having both if we can. - Noel ------------------------------------------------------------------------------ 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
