Subject: Wanted - Bond Order Algorithms

From: Pat Walters <[email-masked]>
Date: Thu, 28 Sep 1995 17:27:05 -0400 (EDT)

Dear Netters,

I'm looking for references to methods for assigning bond orders to a
chemical structure.  I'd like to be able to read in a molecular 
representation containing hybridized atom types, and output an accurate 
Kekule structure. 

Any algorithms, code, or folklore would be appreciated.

Thanks in advance,

Pat
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W. Patrick Walters, Ph.D.
Scientist, Computational Chemistry and Molecular Modeling
Vertex Pharmaceuticals, Inc., 40 Allston St., Cambridge, MA  02139  
Voice: (617)576-3111   FAX: (617)576-2109