On 10/14/10 6:43 AM, Tim Vandermeersch wrote: > On Wed, Oct 13, 2010 at 8:58 PM, Geoffrey Hutchison > <ge...@geoffhutchison.net> wrote: >>> 3429680: [Li+251] 24639246 >>> 3429701: [ClH+276] 24639289 >>> 3429702: CCCC[n+251]1cccc(C)c1 24639291
I'd be happy if these were just tossed out. They're obviously not valid, and are just junk data. I've seen this happen with certain buggy applications that treat 8 bytes as an unsigned integer, so that -3 becomes +252 or something. But these just seem to be bogus. In the OpenSMILES spec, the number of digits for charge is specified as 1 (i.e. two-digit charge isn't allowed). But it's also listed as an open question; see the last sentence of the section: http://opensmiles.org/spec/open-smiles-3-input.html#3.1.3 Craig ------------------------------------------------------------------------------ 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
