Bugs item #3526902, was opened at 2012-05-15 04:45 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3526902&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: File Translation Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: Reading some InChI radicals fails Initial Comment: While reading radicals represented as InChIs works in the general case, it fails for (1) all single atom radicals obabel -:[Br] -oinchi | obabel -iinchi -osmi Br (2) all radicals consisting of the radical centre attached to some hydrogens obabel -:[OH] -:[CH3] -oinchi | obabel -iinchi -osmi O C The underlying reason is that in these cases the InChI API does not mark the radical centre as having spin. I've sent an email to the InChI list about this, but I think that somehow we just need to work around this. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3526902&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
