CCL: comparing database results
- From: Szabolcs Csepregi <scsepregi~~chemaxon.com>
- Subject: CCL: comparing database results
- Date: Tue, 20 Mar 2007 09:05:51 +0100
Sent to CCL by: Szabolcs Csepregi [scsepregi ~~ chemaxon.com]
Hi Iain,
Instant JChem can do overlap analysis of two tables, for which you can
choose chemical
tanimoto similarity as well as perfect match as metric. See the help
for
more information:
http://www.chemaxon.com/instantjchem/webPages/htmlFiles/overlap_analysis.html
Instant JChem is free for everyone to use with its local (embedded)
database engine.
http://www.chemaxon.com/product/ijc.html
I hope this helps.
Szabolcs
Szabolcs Csepregi, PhD
Director of Search Technologies, ChemAxon Ltd.
http://www.chemaxon.com
Skype: szabolcs.csepregi
Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659
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!>