[sdpd] Re: Scratch

[Gregory A Stephenson <STEPHENSON_GREGORY_A... @LILLY.COM>]

Although molecular finding methods may be considered a not so useful technique
since "the structure" is already known from NMR or mass spectrometry (or a
chemist who actually has a reasonable idea of a few possibilities of what he
has synthesized-which is fortunately generally the case).  It still appears to
me that in the event that you can rely on the latter, you still need the basic
starting point-proper indexation.  I use the standard Ito, Dicvol and Treor
programs; each being very good-but indexation still seams to be more limiting
than the monte carlo/simulated annealing approach to solution.  What is the
state of the art?  Is there something more reliable than these programs for
low symmetry organic molecules?