Bugs item #3412189, was opened at 2011-09-21 10:41 Message generated for change (Tracker Item Submitted) made by martinguetlein You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3412189&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: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Martin Gütlein (martinguetlein) Assigned to: Nobody/Anonymous (nobody) Summary: wrong aromaticity? Initial Comment: $obabel -:"CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2" -s"[#7]:[#6]:[#7]" -ocan CN1CCN(CC1)CC(=O)n1c2ccccc2c(=O)[nH]c2c1nccc2 1 molecule converted this should not match according to daylight, the middle ring is not aromatic http://www.daylight.com/daycgi/depict?434e3143434e28434331294343283d4f296e31633263636363633263283d4f295b6e485d633263316e63636332 Cheers, Martin ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3412189&group_id=40728 ------------------------------------------------------------------------------ All the data continuously generated in your IT infrastructure contains a definitive record of customers, application performance, security threats, fraudulent activity and more. Splunk takes this data and makes sense of it. Business sense. IT sense. Common sense. http://p.sf.net/sfu/splunk-d2dcopy1 _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
