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