Thank you very much for your answer and the time you dedicated.
I am doing my thesis on workflow management systems. I don't have any
support only Google and Taverna users forum, and I thought I was doing
something wrong.
Regards Kleo.
Στις 14 Απριλίου 2012 1:21 μ.μ., ο χρήστης Egon Willighagen <
[email protected]> έγραψε:
> cc: [email protected]
>
> 2012/4/10 Kleo Achilleos <[email protected]>:
> > I have tried connecting the ouput to some other CDK processor like
> > SMILES_File_Writer but it fails. That is why I thought the data wasn't
> read
> > properly.
>
> I just tried a simple workflow: input .smi file, then counting atoms
> using the atom count molecular descriptor.
>
> But I cannot get it to work either... this needs debugging.
>
> One problem is that we do not have a proper 'visualizer' for CDK
> classes... that needs solving (in some far past, I have written one
> based on JChemPaint... but no idea what happened to that code...)
> Simpler, we can just render the molecular formula, which is the
> approach we take in Bioclipse too... that is more useful than a
> serialization of some Java object...
>
> Egon
>
> --
> Dr E.L. Willighagen
> Postdoctoral Researcher
> Department of Bioinformatics - BiGCaT
> Maastricht University (http://www.bigcat.unimaas.nl/)
> Homepage: http://egonw.github.com/
> LinkedIn: http://se.linkedin.com/in/egonw
> Blog: http://chem-bla-ics.blogspot.com/
> PubList: http://www.citeulike.org/user/egonw/tag/papers
>
>
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