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 <[email protected]>
Date: Tue, Apr 28, 2015 at 4:58 PM
Subject: CDKPsearch speed
To: [email protected]
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
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
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