Nina,

On Mon, Oct 25, 2010 at 12:28 PM, Peter Murray-Rust <pm286 at cam.ac.uk> wrote:
> On Mon, Oct 25, 2010 at 10:33 AM, Nina Jeliazkova <jeliazkova.nina at gmail.com> wrote:
>> For gaussian files it should be feasible as well, does CDK reads gaussian files ?
>
> JUMBO does and the transofrmation is designed to be lossless by using a dictionary structure.

CDK has only a minimal Gaussian readers, that extracts 3D coordinates,
and might actually do vibrations, but nothing much else.

I think what we will want to do, is extend the CDK CMLReader to
understand the CMLComp conventions... I have not looked at that yet,
nor even tried to read one of the Quixote files in Bioclipse, but will
try to find some time for that this week...

Actually, I will try the Bioclipse-OpenTox downloadDataset()
functionality on this data set tonight:

http://ambit.uni-plovdiv.bg:8080/ambit2/dataset/5552

Egon

--
Dr E.L. Willighagen
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University of Cambridge
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