From owner-chemistry@ccl.net Tue Mar 20 09:39:00 2007
From: "Tim Dudgeon tdudgeon|,|informaticsmatters.com" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL: comparing database results
Message-Id: <-33847-070320044037-5934-6b+P/mbCMAU+jTA7HBNePg],[server.ccl.net>
X-Original-From: Tim Dudgeon <tdudgeon##informaticsmatters.com>
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Date: Tue, 20 Mar 2007 07:40:09 +0000
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Sent to CCL by: Tim Dudgeon [tdudgeon[-]informaticsmatters.com]
ChemAxon's Instant JChem can do this, and its free.
You can easily create 2 databases of structures and then analyze them 
for "overlap", and then inspect the results.
Overlap can be in terms of identity or similarity.
See:
http://www.chemaxon.com/product/ijc.html
http://www.chemaxon.com/instantjchem/webPages/htmlFiles/overlap_analysis.html

Tim

Iain MacDougall iain.macdougall##studentmail.newcastle.edu.au wrote:
> Sent to CCL by: "Iain  MacDougall" [iain.macdougall\a/studentmail.newcastle.edu.au]
> I have two sets of compounds from in silico database searching. I have compared the compounds and have found that none are identical, however I wish to find similar hits as well. I can do this by eye for small numbers of hits but this will be impossible for some of my larger hitlists. Does anyone know of freeware that will do some kind of structural comparison/similarity searching for me?
> Thanks for your help!>
>
>
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