From owner-chemistry@ccl.net Tue Oct 18 13:33:00 2005
From: "Baber, Christian cbaber ~ neurocrine.com" <owner-chemistry.@.server.ccl.net>
To: CCL
Subject: CCL: W:Bond order
Message-Id: <-29639-051018115216-21949-xbItW1+VDHdwJx0tg2R2Lg.@.server.ccl.net>
X-Original-From: "Baber, Christian" <cbaber|*|neurocrine.com>
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Date: Tue, 18 Oct 2005 08:51:49 -0700
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Sent to CCL by: "Baber, Christian" [cbaber_+_neurocrine.com]

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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
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> 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
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