Bugs item #3203039, was opened at 2011-03-08 15:54 Message generated for change (Tracker Item Submitted) made by magnuslundborg You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3203039&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: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: magnusl (magnuslundborg) Assigned to: Nobody/Anonymous (nobody) Summary: Formal charges lost when going from pdb to pdb Initial Comment: The attached molecule contains only polar hydrogens (1 hydrogen on a +1 N) and two formal charges set (one positive and one negative). If converting the attached file to pdb without any operations it keeps the formal charges. If converting the attached file to pdb with -h to add hydrogens it keeps the formal charges. If converting the newly created pdb with hydrogens to a pdb without any further operations it loses the negative charge on the carboxylic acid. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3203039&group_id=40728 ------------------------------------------------------------------------------ What You Don't Know About Data Connectivity CAN Hurt You This paper provides an overview of data connectivity, details its effect on application quality, and explores various alternative solutions. http://p.sf.net/sfu/progress-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
