Re: [Cdk-taverna] [Taverna-users] running CDK service SMILES_File_Reader

[Egon W. <ego...@gm...>]

cc: cdk...@li...

2012/4/10 Kleo Achilleos <kle...@gm...>:
> 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/)
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