Bugs item #3017553, was opened at 2010-06-17 13:28 Message generated for change (Tracker Item Submitted) made by kosatab You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3017553&group_id=40728
Please note that this message will contain a full copy of the comment thread, including the initial issue submission, for this request, not just the latest update. Category: Library Functions Group: 2.2.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Beda Kosata (kosatab) Assigned to: Nobody/Anonymous (nobody) Summary: SSSR reports a wrong number of rings in some cases Initial Comment: The following two molecules are an example of problems that the SSSR algorithm has: http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=141105 http://pubchem.ncbi.nlm.nih.gov/summary/summary.cgi?cid=165896 In the first case only 4 of the 5 rings are reported - the inner 4 membered ring is not, probably due to false detection of its independence of the other 4. In the second case, one of the rings has 48 atoms which seems to be above some internal limit of the SSSR algorithm. In both cases the results from openbabel do not correspond to the rule of dependence between the number of components of a graph, vertices, edges and rings. I would be glad to provide more info if needed. Beda ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3017553&group_id=40728 ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
