Bugs item #3203137, was opened at 2011-03-08 16:41 Message generated for change (Tracker Item Submitted) made by dhouston6 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3203137&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: Douglas Houston (dhouston6) Assigned to: Nobody/Anonymous (nobody) Summary: Gasteiger partial charges and the -p option Initial Comment: I have observed something curious about variations in the way OpenBabel assigns Gasteiger charges. For example, babel -isdf molecule.sdf -omol2 molecule_H.mol2 -h produces a molecule with an overall charge that is essentially 0. However, the command babel -isdf molecule.sdf -omol2 molecule_H.mol2 -p 7.4 produces a molecule that has an overall charge of -9.0. Both output files have had the same number of hydrogens added. Is this what's supposed to happen? I have attached the input file for others to test. This seems to happen with both 2.2.3 and 2.3.0, ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3203137&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
