Properties lost through serialization?

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1

Hi

I'm working on a node to run SMARTCyp and wish to output a cell which has annotations (rankings for the site of metabolism prediction). 

Unfortunately it looks like properties aren't serialized in the CDKCell3 (I assume this is what I should be using). Is there a way of keeping the properties or would I have to implement my own CDKCell? 

Cheers

Sam

2

Hi Sam,

properties or flags are currently not serialized in the CDKCell3, only the SMILES tring and meta information such as atom- or bond-highlights.

To store CDK AtomContainer properties you can either extend the CDKCell3 -- in which case it would be great if you could push the changes back into the main KNIME-CDK repository, also to avoid 'cloned' plug-ins that might interfer with each other -- or append the rankings for the site of metabolism prediction as separate cells in the same row, e.g. as StringCell or Collection.

Implementing a separate custom CDKCell would the least favorable option as that effectively creates a branch in the project, which might diverge in the future and lead to compatibility issues.

Cheers

Stephan

 

3

Hi Stephan

Seems I forgot to hit save on my reply. 

If I extend the CDKCell3 I will of course share my changes. I opted to output an image with the rendering of the result as these values aren't required for anything else down stream. 

Cheers

Sam

4

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