You could try Jython but no idea if that is compatible with current versions of
CDK
see
Date: Mon, 7 Feb 2011 18:41:44 -0500
From: hari...@gmail.com
To: rajarshi.g...@gmail.com
CC: cdk-user@lists.sourceforge.net
Subject: Re: [Cdk-user] Descriptor calculation help
Thanks Rajarshi,I must have been using an older version. I just re-downloaded
the jar and it indeed works very fast on glevec.This version also pops-up an
error when a descriptor calculation that needs 3D coordinates is requested.
Now that I know it can work , i will try to calculate these using code and the
examples you have here : http://rguha.net/code/java/#descI am very rusty with
my java so its been slow beginning. Wishing I weren't spoiled by list
comprehensions in Python.
Thanks again.Hari
On Mon, Feb 7, 2011 at 6:20 PM, Rajarshi Guha <rajarshi.g...@gmail.com> wrote:
On Mon, Feb 7, 2011 at 6:06 PM, hari jayaram <hari...@gmail.com> wrote:
> I then tried the molecule glevec input as an sdf file in Rajarshis
> descriptor calculation GUI (http://rguha.net/code/java/cdkdesc.html) . That
> too kept suggesting its doing something but never created an output file
> with the data.
I just used the current version of CDKDescUI with the SMILES for
gleevec and it worked fine for TPSA, Lipinski rules, H-bond donor &
acceptor
--
Rajarshi Guha
NIH Chemical Genomics Center
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The ultimate all-in-one performance toolkit: Intel(R) Parallel Studio XE:
Pinpoint memory and threading errors before they happen.
Find and fix more than 250 security defects in the development cycle.
Locate bottlenecks in serial and parallel code that limit performance.
http://p.sf.net/sfu/intel-dev2devfeb
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