On 10/5/10 10:50 AM, Craig A. James wrote: > Here's another problem case. When I came in this morning, the babel process > that was trying to canonicalize this was using 26GB of memory! (I should set > some process limits!) > > http://www.emolecules.com/image?db=549&id=716941&width=500&height=500 > > C12[Pr]3456789%10%11%12%13(C1C3C%13C24)(C1C9C%10C7C%121)C1C5C%11C8C61
On a practical note ... there ought to be some rule that if an atom is in more than six or eight separate ring systems, it's bogus. This [Pt] atom is in eighteen separate 3-cycles! I guess metals are represented this way frequently, but it's really a nuisance when you're trying to write algorithms like SSSR, LSSR and aromaticity detection. 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
