Bugs item #3426902, was opened at 2011-10-21 16:04 Message generated for change (Tracker Item Submitted) made by ssorgatem You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3426902&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: None Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: ssorgatem (ssorgatem) Assigned to: Nobody/Anonymous (nobody) Summary: Incorrect InChI to inchikey conversion Initial Comment: Converting the following inchi string does not work: InChI=1/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)/f/h15H $ echo "InChI=1/C12H7BrN2OS/c13-9-6-15-12(16)8-5-10(17-11(8)9)7-1-3-14-4-2-7/h1-6H,(H,15,16)/f/h15H" | obabel -iinchi -oinchikey �Պ�� 1 molecule converted As can be seen, the result of the conversion is not an inchikey. I'm using OpenBabel 2.3.1 with patched inchikey format from r4646 on Ubuntu 11.10 ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3426902&group_id=40728 ------------------------------------------------------------------------------ The demand for IT networking professionals continues to grow, and the demand for specialized networking skills is growing even more rapidly. Take a complimentary Learning@Cisco Self-Assessment and learn about Cisco certifications, training, and career opportunities. http://p.sf.net/sfu/cisco-dev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
