Bugs item #3016479, was opened at 2010-06-15 13:39 Message generated for change (Tracker Item Submitted) made by twomack-gphl You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3016479&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: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: Thomas Womack (twomack-gphl) Assigned to: Nobody/Anonymous (nobody) Summary: nan in steepest-descent stage Initial Comment: When I give svn obgen the SMILES string "o1...@h]2o[c@H]2c2ccc(Oc3c(O)ccc(CCC1=O)c3)cc2", it gives a long sequence of 'nan' energies in the 'STEEPEST DESCENT' section of the output, and the output SDF file has unrealistic bond lengths. When I use 2.2.3 obgen, it works fine. ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3016479&group_id=40728 ------------------------------------------------------------------------------ ThinkGeek and WIRED's GeekDad team up for the Ultimate GeekDad Father's Day Giveaway. ONE MASSIVE PRIZE to the lucky parental unit. See the prize list and enter to win: http://p.sf.net/sfu/thinkgeek-promo _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
