From owner-chemistry@ccl.net Mon Feb 14 01:57:00 2011
From: "Simon Halstead joyjoyhappyjoy]^[yahoo.co.uk" <owner-chemistry]^[server.ccl.net>
To: CCL
Subject: CCL:G: Any actual test amd vs intel
Message-Id: <-43945-110213214049-29021-/lelrDBian4OsxED/sa47A]^[server.ccl.net>
X-Original-From: Simon Halstead <joyjoyhappyjoy===yahoo.co.uk>
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Date: Mon, 14 Feb 2011 02:40:42 +0000 (GMT)
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Sent to CCL by: Simon Halstead [joyjoyhappyjoy . yahoo.co.uk]
While this is not specifically for QM, this site does include a variety of 
benchmarking tests and includes most models of CPU tested both in single and 
dual operation.

http://www.cpubenchmark.net/





----- Original Message ----
> From: K.Radacki K.Radacki+/-mail.uni-wuerzburg.de <owner-chemistry..ccl.net>
To: "Halstead, Simon " <joyjoyhappyjoy..yahoo.co.uk>
Sent: Sun, February 13, 2011 5:51:03 PM
Subject: CCL:G: Any actual test amd vs intel


Sent to CCL by: "K.Radacki" [K.Radacki(_)mail.uni-wuerzburg.de]
Dear All,
we are about to buy some new computers for QM.
Apparently the amds 12-core has much but price pro core than intels 6-cores
(the last quote I've got was ~190 €/core for opteron and 470 €/core for
xeon).
However I couldn't find any actual QM-benchmarks for these processors.
We are particular interested in gaussian and turbomole results.
I would be very thankful for any actual links.

krishttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt

From owner-chemistry@ccl.net Mon Feb 14 21:28:00 2011
From: "amit dong dongamit123~!~gmail.com" <owner-chemistry]-[server.ccl.net>
To: CCL
Subject: CCL: distance matrix
Message-Id: <-43946-110214211706-32519-tZCtUwPsqlQZnj1ezr5kaA]-[server.ccl.net>
X-Original-From: amit dong <dongamit123(0)gmail.com>
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Date: Mon, 14 Feb 2011 20:16:57 -0600
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Sent to CCL by: amit dong [dongamit123[-]gmail.com]
--0016364c6d7b4767fd049c48c235
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Hello group,

I need to calculate a tanimoto coefficient matrix from the MACCS
fingerprints of a set of compounds. Is there any tool that can do it?
Any help will be much appreciated.

Thanks
AD

--0016364c6d7b4767fd049c48c235
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<br>Hello group,<br><br>I need to calculate a tanimoto coefficient matrix from the MACCS fingerprints of a set of compounds. Is there any tool that can do it?<br>Any help will be much appreciated.<br><br>Thanks<br>AD<br><br>
<br>

--0016364c6d7b4767fd049c48c235--


From owner-chemistry@ccl.net Mon Feb 14 22:32:00 2011
From: "Rajarshi Guha rajarshi.guha^-^gmail.com" <owner-chemistry]=[server.ccl.net>
To: CCL
Subject: CCL: distance matrix
Message-Id: <-43947-110214222105-12930-pQO9nys3N/oSUC/yvGuDIQ]=[server.ccl.net>
X-Original-From: Rajarshi Guha <rajarshi.guha(~)gmail.com>
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Date: Mon, 14 Feb 2011 22:20:56 -0500
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Sent to CCL by: Rajarshi Guha [rajarshi.guha-#-gmail.com]
On Mon, Feb 14, 2011 at 9:16 PM, amit dong dongamit123~!~gmail.com
<owner-chemistry++ccl.net> wrote:
>
> Hello group,
>
> I need to calculate a tanimoto coefficient matrix from the MACCS
> fingerprints of a set of compounds. Is there any tool that can do it?
> Any help will be much appreciated.

If you're working in R, use http://cran.r-project.org/web/packages/fingerprint/

-- 
Rajarshi Guha
NIH Chemical Genomics Center