Subject: CCL:calculating bond orders and atom types (fwd)

From: [email-masked] (Mark Murcko)
Date: Fri, 21 Oct 1994 13:50:48 -0500 (EDT)

I'd like to clarify what I was asking for earlier today.  I said:

> In the opinion of the group, what are currently the best methods
> available to assign bond orders and bond types?  We've tried
> both Quanta and Insight with limited success.  Certain bond types
> are often or always messed up.  Are there other programs which
> people find to be more reliable?  

I now realize from several of the responses I've received that
my question was ambiguous.  I am _not_ looking for a QM solution --
unless it is _very_ fast.  I will need to perform this bond-order
checking on hundreds of molecules, maybe thousands.  Several of
the responses I've received concern Bader analysis, Meyer analysis,
etc.  These are very interesting approaches (some of which I knew
about, and some I didn't) but I don't think they will help me in the
current situation.  More likely, the solution will be some kind of 
rule-based approach that analyzes the bonding and geometries of
the molecules.  Sorry for the confusion and I'm still seeking the
perfect answer!