Bugs item #3273081, was opened at 2011-04-03 22:51 Message generated for change (Tracker Item Submitted) made by jiahao You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3273081&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: Jiahao Chen (jiahao) Assigned to: Nobody/Anonymous (nobody) Summary: Wrong spin computed for pdb input Initial Comment: test.pdb --- TITLE Hydrogen atom HETATM 1 H 0 0.000 0.000 0.000 H END --- $ babel -ipdb test.pdb -oreport FILENAME: test.pdb FORMULA: H MASS: 1.0079 EXACT MASS: 1.0078250 TOTAL SPIN: 791686707 ... Specifying the hydrogen atom as an XYZ file works just fine. test.xyz --- 1 Hydrogen atom H 0 0 0 --- $ babel -ixyz test.xyz -oreport FILENAME: test.xyz FORMULA: H MASS: 1.0079 EXACT MASS: 1.0078250 TOTAL SPIN: 2 ... This problem occurs on the head revision (r4430) on ubuntu-10.04 x86_64. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3273081&group_id=40728 ------------------------------------------------------------------------------ Create and publish websites with WebMatrix Use the most popular FREE web apps or write code yourself; WebMatrix provides all the features you need to develop and publish your website. http://p.sf.net/sfu/ms-webmatrix-sf _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
