Bugs item #3526933, was opened at 2012-05-15 07:24 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3526933&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: Stereochemistry Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: Stereo lost at tet N due to N=O marked as sp2 Initial Comment: A tetrahedral nitrogen can be a chiral centre. However, if the [N+][O-] is written as N=O, all of a sudden stereo is lost.. >obabel -:Br[N@@+](Cl)(I)[O-] -osmi -b Br[N@@](=O)(Cl)I >obabel -:Br[N@@+](Cl)(I)[O-] -osmi -b | obabel -ismi -osmi BrN(=O)(Cl)I The reason is that the N is marked as sp2, whereas it actually isn't. So I think this should be solved in atom-typing or so... ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3526933&group_id=40728 ------------------------------------------------------------------------------ Live Security Virtual Conference Exclusive live event will cover all the ways today's security and threat landscape has changed and how IT managers can respond. Discussions will include endpoint security, mobile security and the latest in malware threats. http://www.accelacomm.com/jaw/sfrnl04242012/114/50122263/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
