Hi Christian, The bug with force-field construction for trigonal bipyramidal molecules (this is what caused your problem) has been fixed. The fix is checked in to svn, so if you don't want to wait for the next release and you know how to checkout and build the rdkit source code, you can update now.
Best regards, -greg On Mon, May 31, 2010 at 9:40 AM, Greg Landrum <[email protected]> wrote: > 2010/5/31 Christian de Bouillé <[email protected]>: >> >> Thanks for your info >> >> Could you give me a trick to raise this bug >> before waiting for your new version > > Changing the atom or bond ordering might help, but I can't guarantee that. > > Another option (but not really a solution) is to catch the exception > and use the non-optimized structure. ------------------------------------------------------------------------------ _______________________________________________ Rdkit-discuss mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/rdkit-discuss
