Nice!
Is there any information available about the methodology involved and on
the details (not xml schema) of the pharmacophore definition file?
Tim
On 28/04/2015 23:34, Rajarshi Guha wrote:
I recently updated the CDK pharmacophore search tool
(https://github.com/rajarshi/cdkpcore) and got this comment from a
very happy user :)
Kudos to everybody who contributed to the significant improvements in
the CDK.
---------- Forwarded message ----------
From: *John H Van Drie* <j...@vandrieresearch.com
<mailto:j...@vandrieresearch.com>>
Date: Tue, Apr 28, 2015 at 4:58 PM
Subject: CDKPsearch speed
To: rajarshi.g...@gmail.com <mailto:rajarshi.g...@gmail.com>
Rajarshi
I'm amazed at the speed of CDKPsearch now. 1 million confs in 3 min,
using 15 processors. It's not compute-bound, so I think if I shift
things to my fastest disk things will be even better.
Almost interactive!
Of course, now I'll want to use more confs/mol...
John
Van Drie Research LLC
www.vandrieresearch.com <http://www.vandrieresearch.com>
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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