>> 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.
Yes, this is how metal bonding is frequently represented and yes, it's a pain. There might be a rule that if the atom is in the ring system, you do something different -- in some sense the metal isn't in a "ring" here. I can confirm that this SMILES triggers nasty page faults on my desktop. I was able to get far enough to realize it's in the canonical label assignment (recursion), but not particular line numbers -- I get a lot of debugging information on the system-level allocation routines and VM paging. -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
