Bugs item #3078884, was opened at 2010-09-30 13:36 Message generated for change (Tracker Item Submitted) made by ghutchis You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3078884&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: None Group: 2.3.x Status: Open Resolution: None Priority: 7 Private: No Submitted By: Geoff Hutchison (ghutchis) Assigned to: Geoff Hutchison (ghutchis) Summary: SMILES fails aromaticity Initial Comment: c12c3c4c(cc(c3c3c(c5c(c2c(cc2c1cccc2)Br)c(cc1c5cccc1)Br)c1c(cc3Br)cccc1)Br)cccc4 does not convert to an aromatic system -- instead, double bonds go into the eight-membered ring. c12c3=c4c5c(cc(c4=c4c(=c6c(=c3c(cc1cccc2)Br)c(cc1c6cccc1)Br)c1c(cc4Br)CCCC1)Br)cccc5 There should probably be a "tie-breaker" pass, when considering whether to put a double bond in one ring or another -- favor rings of size five and six. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3078884&group_id=40728 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing. http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
