Bugs item #3187084, was opened at 2011-02-19 21:34 Message generated for change (Tracker Item Submitted) made by jbrefort You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3187084&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: Jean Bréfort (jbrefort) Assigned to: Nobody/Anonymous (nobody) Summary: --gen3D does not work for decalin Initial Comment: I tried to convert either the InChI for decalin (both cis and trans) with this command: babel -c --gen3D -i inchi decalin.inchi -o cml decalin.cml This gives a wrong result with hypervalent C and H atoms. Starting from a cml 2D file gives the same result. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3187084&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
