Bugs item #3279246, was opened at 2011-04-07 13:11 Message generated for change (Tracker Item Submitted) made by lorubenet You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3279246&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: Ruben Serral Gracia (lorubenet) Assigned to: Nobody/Anonymous (nobody) Summary: Hybridization rule for O sp2 in C(=O)OH Initial Comment: Babel considers the Oxygen attached to an H in the Carboxylic acid as sp2 while this IMO is an sp3 oxygen. To reproduce perform: echo 'CC(=O)O' | babel -h -ismi -omolreport Both Oxygens are sp2. The rule that is used to do this match is: INTHYB [o,$(O=*),$(O[#6,#7,#8]=,:*)] 2 #sp2 oxygen explicitly the: O[#6,#7,#8]=,:* part I presume this should become [OD1][#6,#7,#8]=,:* but I'm not sure which other changes this induces which are indeed sp2 Oxygens. The problem is OS independent. Anyway, I used OpenBabel 2.3.0 under Linux. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3279246&group_id=40728 ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
