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/#desc
I 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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