Bugs item #3563816, was opened at 2012-08-31 12:35 Message generated for change (Tracker Item Submitted) made by baoilleach You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3563816&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: Command-line Tools Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Noel O'Boyle (baoilleach) Assigned to: Nobody/Anonymous (nobody) Summary: pH model term for azide removes a N Initial Comment: obabel -:CN=[N+]=[N-] -osmi -p 7.4 C.[NH2+]=[N-] ...where is the missing nitrogen? If one of the azide transformations is commented out all is well: # TRANSFORM [ND2:1]=[ND2:2]=A >> [N]=[N+:2]=A 1E+10 obabel -:CN=[N+]=[N-] -osmi -p 7.4 CN=[N+]=[N-] 1 molecule converted I'm not sure what the intention of this term is, so it's hard to be sure what the right outcome is, but deleting the nitrogen is probably wrong! ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3563816&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
