Bugs item #3065234, was opened at 2010-09-13 11:43 Message generated for change (Tracker Item Submitted) made by You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3065234&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: Library Functions Group: 2.3.x Status: Open Resolution: None Priority: 5 Private: No Submitted By: https://www.google.com/accounts () Assigned to: Nobody/Anonymous (nobody) Summary: SP and TB stereochemistry Initial Comment: I've tried converting f...@sp1](F)(Cl)Cl to 3D using babel --gen3D -ismi <file> -oxyz <file>, and the structure that comes out reminds me of a octahedral platin missing two equatorial groups [see file attached]. On the other hand, if I input f...@tb](F)(F)(Cl)Cl, it is not converted, but replacing TB with SP1 yields the adequate trigonal bipyramidal geometry. I got these results with the 2010-08-18 and 2010-08-13 snapshots and with today's SVN version. Open Babel 2.2.99 -- Sep 13 2010 -- 12:02:15 Ubuntu 10.04 Netbook Remix ---------------------------------------------------------------------- You can respond by visiting: https://sourceforge.net/tracker/?func=detail&atid=428740&aid=3065234&group_id=40728 ------------------------------------------------------------------------------ Start uncovering the many advantages of virtual appliances and start using them to simplify application deployment and accelerate your shift to cloud computing http://p.sf.net/sfu/novell-sfdev2dev _______________________________________________ OpenBabel-Devel mailing list OpenBabel-Devel@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/openbabel-devel
