Bugs item #3139886, was opened at 2010-12-18 18:30 Message generated for change (Tracker Item Submitted) made by dan2097 You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3139886&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: Stereochemistry Group: None Status: Open Resolution: None Priority: 5 Private: No Submitted By: Daniel Lowe (dan2097) Assigned to: Nobody/Anonymous (nobody) Summary: Stereochemistry errors when stereochemistry not specified Initial Comment: For C(C)[AsH](c1ccccc1)(c1ccccc1)c1ccccc1 (or the same molecule in other formats) the following errors are output: ============================== *** Open Babel Error in OpenBabel::OBTetrahedralStereo::SetConfig OBTetrahedralStereo::SetConfig : found 4 reference ids, should be 3. ============================== *** Open Babel Error in OpenBabel::OBTetrahedralStereo::SetConfig OBTetrahedralStereo::SetConfig : center atom id is invalid. As stereochemistry hasn't been defined for this molecule I assume the errors will not effect the output. Nonetheless it would be nice to fix this as when you are batch converting structures it is not particularly reassuring to see errors indicating something may have gone wrong with the stereochemistry handling. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3139886&group_id=40728 ------------------------------------------------------------------------------ Lotusphere 2011 Register now for Lotusphere 2011 and learn how to connect the dots, take your collaborative environment to the next level, and enter the era of Social Business. http://p.sf.net/sfu/lotusphere-d2d _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
