Bugs item #3557898, was opened at 2012-08-15 05:50 Message generated for change (Tracker Item Submitted) made by psxjp You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3557898&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: Pybel Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Hannes (psxjp) Assigned to: Noel O'Boyle (baoilleach) Summary: charge wrongly calculated Initial Comment: The following script reads the attached mol2 file but wrongly outputs 0 for the charge. Openbabel is version 2.3. import pybel mol = pybel.readfile('mol2', 'amm.mol2').next() print mol.charge I think it should be obvious from the N.4 Sybyl atom type that there must be a charge. The sum of charges in the mol2 file also adds up to +1. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3557898&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