Does the latest CDK SMARTS functionality support the feature described
below?
---------- Forwarded message ----------
From: John H Van Drie <j...@vandrieresearch.com>
Date: Thu, May 7, 2015 at 1:08 PM
Subject: Re: CDKPsearch speed
To: rajarshi.g...@gmail.com
BTW, in the Daylight SMARTS handling, they distinguish between N(c)(C)(C)
and $pipN=N(c)(C)(C), where the first returns all 4 atoms, the latter only
the first atom, within that context. In my case, I want to measure dist's
to the N of a piperizine att'd to an aromatic ring. I'm kludging it now by
defining the feature as N(c)(C)(C), but that's off by 0.5A from what I'd
like ideally, namely the position of that N in that context. Can I do this
in CDK/CDKpharmsearch - measure dist's to exactly the xyz of an atom which
is in a spec'd topological context?
John
Van Drie Research LLC
www.vandrieresearch.com
978-806-6276
--
Rajarshi Guha | http://blog.rguha.net
NIH Center for Advancing Translational Science
------------------------------------------------------------------------------
One dashboard for servers and applications across Physical-Virtual-Cloud
Widest out-of-the-box monitoring support with 50+ applications
Performance metrics, stats and reports that give you Actionable Insights
Deep dive visibility with transaction tracing using APM Insight.
http://ad.doubleclick.net/ddm/clk/290420510;117567292;y
_______________________________________________
Cdk-user mailing list
Cdk-user@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/cdk-user
