CCL: W:Bond order

Yang,
 If you are talking about the assignment of bond orders to compounds on the basis
 of 3D coordinates then a number of methods have been published - and are used in
 various pieces of software.
 A new method was published recently by Paul Labute from CCG (Labut, Paul, On the
 Perception of Molecules from 3D Atomic Coordinates, J.Chem.Inf.Model, 2005, 46,
 215-221). As well as describing his new algorithm he provides pointers to a
 number of others currently in use.
 Cheers,
 Christian
 J. Christian Baber
 Principal Scientist, Computational Chemistry
 Neurocrine Biosciences Inc.
 > -----Original Message-----
 > From: yang zhen na yangzn553/anenu.edu.cn
 > [mailto:owner-chemistry*|*ccl.net]
 > Sent: Tuesday, 18 October, 2005 7:27 AM
 > To: Baber, Christian
 > Subject: CCL: W:Bond order
 >
 >
 >
 > Sent to CCL by: "yang zhen na" [yangzn553**nenu.edu.cn]
 > How to calculate the bond order of large molecule?
 >
 >
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"MMS <neurocrine.com>" made the following
  annotations on 10/18/2005 08:52:02 AM
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