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Initial work on CDK2 upgrade - #7

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webbres wants to merge 12 commits into
cdk:mainfrom
webbres:cdk2-upgrade
Open

Initial work on CDK2 upgrade#7
webbres wants to merge 12 commits into
cdk:mainfrom
webbres:cdk2-upgrade

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@webbres

@webbres webbres commented Aug 24, 2022

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The test workflow suite for the existing nodes isn't as extensive as I would like it to be. I have fixed, updated and added additional tests. These are already pushed to the KNIME test workflow server.

Ideally I would like to have a org.openscience.cdk.libs plugin which provides the CDK code. However, at the moment when this is done the cell renderers fail. So I've stuck with keeping the CDK 2 libs in the main plugin.

Changes:

  • Removed the OPSIN node. It doesn't work, doesn't have any test flows and calls the webservice run by Cambridge Uni. It would be better to have a OPSIN node (which is easy to make) rather than call the webservice. I have made one in the past and will see if I can release the code.
  • Redone the SMARTS Query node
  • Added additional output formats to the CDK to Molecule node (Inchi, Molfile V2000 and Molfile V3000)
  • Re-applied the Depiction node fix for not specifying atom and bond lists
  • Updated the position of the nodes in the Node Tree to CDK2
  • Updated the Mass Calculator node replacing the deprecated API and accepting a CDK Cell or a String cell containing the formula

More work is needed but maybe it's worth merging in this initial stuff in case anyone else wanted to have a look?

- Cleaner dependency chain for consuming plugins needing CDK
- Depend on seperate jars rather than bundled to support applying
security patches
- Added maven project to materialise the libs
Having the CDK libs in a seperate plugin is leading to some module
related issues. For now move them into the main plugin
Re-apply missing fix for the Depiction node
- Replace deprecated methods
- Allow for structure or formula input
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