KNIME (www.knime.org) is a popular workflow engine that facilitates the combination of different kind of analytical and data manipulation nodes into workflows.
OCHEM provides a set of KNIME nodes (www.knime.org) that exposes a basic set of OCHEM features:
- running predictions
- data export
- data import
Installing the nodes
To add OCHEM nodes to your KNIME installation, use the community nodes update site: http://tech.knime.org/update/community-contributions/trunk/ and install the "OCHEM Integration nodes" feature:
After copying the plugin and restaring your KNIME, you should see an extra category of OCHEM nodes in the node repository:
Authentication and the login node
Most OCHEM functionality require a user to login into the system using his account and password. Therefore, most of the KNIME-OCHEM nodes require authentication.
OCHEM provides a special login node, which allows the user to enter his login data. The flow variables generated by the login node should be passed to every other node in the workflow:
The predictor node allows to run the models available on OCHEM (publicly available models or your private models).
To configuration includes the model selection. You can filter the models by name and select the model from a dialog or enter the model ID manually: