Bugs item #3184578, was opened at 2011-02-17 08:56 Message generated for change (Tracker Item Submitted) made by filipspl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3184578&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: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: filips (filipspl) Assigned to: Nobody/Anonymous (nobody) Summary: azide --gen3D / -p7.4 Initial Comment: When converting zidovudine.sdf molecule into mol2 with option --gen3D or -p7.4 you get two separated fragments: the main part of the molecule + N2 fragment. The conversion of this sdf into mol fails. Commands are: obabel zidovudine.sdf -O zidovudine.mol --gen3D obabel zidovudine.sdf -O zidovudine.mol2 --gen3D obabel zidovudine.sdf -O zidovudine.mol2 -p7.4 Open Babel 2.3.0 -- Oct 26 2010 -- 17:51:50 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3184578&group_id=40728 ------------------------------------------------------------------------------ The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE: Pinpoint memory and threading errors before they happen. Find and fix more than 250 security defects in the development cycle. Locate bottlenecks in serial and parallel code that limit performance. http://p.sf.net/sfu/intel-dev2devfeb _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
