Replace use of chemaxon nodes it test workflows

cdk / nodes4knime-cdk2

KNIMES nodes using the CDK library.

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Replace use of chemaxon nodes it test workflows #4

Closed webbres closed 1 year ago

webbres commented 2 years ago

The ChemAxon MolConverter no longer has a licence compatible with general usage which make the test workflows tricky to work with for users without a ChemAxon licence.

Nodes used:

MolConverter

Proposal: create a CDK based structure converter node.

webbres commented 2 years ago

The CDK to Molecule node can now output the following formats (on my fork):

Mol2
SDF
SMILES
InChi (new)
Mol V3000 (new)
Mol V2000 (new)

webbres commented 2 years ago

Updated testflows can be found on the KNIME community testflow server