Bugs item #3277803, was opened at 2011-04-06 21:29 Message generated for change (Tracker Item Submitted) made by djdjer You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3277803&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: djdjer (djdjer) Assigned to: Nobody/Anonymous (nobody) Summary: inconsistent -h/--gen3d hydrogenation schemes Initial Comment: Hydrogen addition algorithms yield inconsistent results depending on whether we just use -h to add implicit hydrogen or --gen3d to build a 3D model. The -h option works as expected. In contrast, --gen3d: - does not add hydrogen on carboxylic acids (as reported in 2005 for a previous version) - adds spurious hydrogens for some amines The two files attached provides two exemples of these two artifacts. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3277803&group_id=40728 ------------------------------------------------------------------------------ Xperia(TM) PLAY It's a major breakthrough. An authentic gaming smartphone on the nation's most reliable network. And it wants your games. http://p.sf.net/sfu/verizon-sfdev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
