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
Also useful for others..
-- Forwarded message --
From: John M john.wilkinson...@gmail.com
Date: 29 April 2015 at 10:10
Subject: Re: [Cdk-user] Fwd: CDKPsearch speed
To: Rajarshi Guha rajarshi.g...@gmail.com
Great to hear - lots more to come of course.
Some points for an extra
Oh, and with a few electrons it again became a difficult question...
Darn... I really thought we had them archived all there :/
Will do some digging!
Egon
On Wed, Apr 29, 2015 at 2:50 PM, Rajarshi Guha rajarshi.g...@gmail.com wrote:
Unfortunately, the pharmacophore article is in a 2008
The pharmacophore matching was described in a CDK News issue - but all the
links I have seem to be dead. It's very simplistic in fact - pharmacophore
query atoms and bonds are defined as subclasses of SMARTS atoms and bonds.
The query is parsed into a pharmacophore molecule and then a match is
Unfortunately, the pharmacophore article is in a 2008 issue. That link only
shows up to 2007
On Wed, Apr 29, 2015 at 8:47 AM, Egon Willighagen
egon.willigha...@gmail.com wrote:
On Wed, Apr 29, 2015 at 2:39 PM, Rajarshi Guha rajarshi.g...@gmail.com
wrote:
Egon/Chris - do we have old versions
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