Bugs item #3453452, was opened at 2011-12-07 02:54 Message generated for change (Tracker Item Submitted) made by coudert You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3453452&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: Library Functions Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: François-Xavier Coudert (coudert) Assigned to: Nobody/Anonymous (nobody) Summary: CIF format reader doesn't handle alternate origin choices Initial Comment: The attached CIF file is read incorrectly by OpenBabel. It has space group "P 4/n m m" and IT_coordinate_system_code == 2. If you convert it to PDB with --fillUC, the structure obtained is not correct, as the alternate origin has not been taken into account (I've checked the openbabel CIF reading code, and it doesn't try to handle this element). How to reproduce the issue: 1. Run "babel --fillUC strict AWW.cif AWW.pdb" 2. Compare the AWW.pdb generated with a correct AWW.pdb file, as converted by CrystalMaker for example (all three files are attached) ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3453452&group_id=40728 ------------------------------------------------------------------------------ Cloud Services Checklist: Pricing and Packaging Optimization This white paper is intended to serve as a reference, checklist and point of discussion for anyone considering optimizing the pricing and packaging model of a cloud services business. Read Now! http://www.accelacomm.com/jaw/sfnl/114/51491232/ _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
