Workflow tools

KNIME Node
Pipeline Pilot Component

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KNIME Node

This node checks all chemical structures provided in a given column of the input DataTable against ComplianceChecker's ruleset. The node is available on Chemaxon's update site: http://knime.chemaxon.com/cchecker/current/ and can be updated from this link.

Options

Check mode In 'simple' mode input rows are directed to different output ports based on the result of the check. In 'detailed' mode additional info columns are added to the input rows directed to the output ports. Structure column The column of the input DataTable that holds the structures to be checked. Date of regulation Setting this date will execute the checks against the regulations that were active on the chosen date. Not setting the field is equivalent to setting today's date. Categories The check will run against the selected categories. No selection means, running checks against all categories.

Connection settings

Host The host machine for ComplianceChecker. Timeout Sets read and connection timeout for the checks. Username Name of the user to authenticate against the service calls. Password Password to authenticate on the service calls.

Ports

Input Ports 0 DataTable containing the input structures that will be checked

Output Ports 0 Regulated records 1 Not regulated records 2 Records that could not be checked due to error

How to use the 'ComplianceChecker' KNIME node

Installing the 'CC KNIME node'

(KNIME 4.0)

• Start KNIME Analytics Platform
• Help > Install New Software > Add > Location: http://knime.chemaxon.com/cchecker/current
• Select CC Knime node
• Next > Next > Accept > Finish > Install anyway (unsigned content)
• Restart KNIME

Creating a 'New KNIME Workflow'

• Select File > New > New KNIME Workflow
• Add a Name of the workflow to create
• Finish
• Select (search) Table Creator in Node Repository
• Drag Table Creator to the new workflow
• Select (search) ComplianceChecker in Node Repository
• Drag **ComplianceChecker ** to the new workflow (right to Table Creator )
• Connect Table Creator to ComplianceChecker
  

Configuring the 'Table Creator' node

• Select Configure (context menu)
• Fill Column(1) with structures
• Apply > OK
  

Configuring the 'ComplianceChecker' node

• Select Configure (context menu)

Connection settings

• Fill Settings (CC host)
• Fill Authentication (Username/Password)
• Test connection

==> Response should be "Success"!

Options

• Load/Refresh categories
• Select Categories to be applied in the check. (Ctrl+click to select more.)
• Define (optional) the Molecule format (single-line formats, e.g. smiles/smarts/name/mrv) of the input to be checked.

-- If Molecule format is not defined then any of the above single-line formats are accepted.

-- If the input is not in the defined Molecule format it lands in Error.

• Apply > OK

Running a check on the 'ComplianceChecker' node

• Execute (context menu)

==> Get results from ' Controlled '/' Not controlled '/' Error ' (context menu)

The ComplianceChecker-Node extension for KNIME Workbench node is open source - provided by Chemaxon.

These are the details of KNIME Nodes Administration by Chemaxon and the download link of the source code.

Pipeline Pilot Component

Chemaxon's Pipeline Pilot Component Collection

• Provides access to Chemaxon tools from Pipeline Pilot
• Developed and directly supported by Chemaxon
• The component collection itself is free of charge
• The corresponding Chemaxon licenses are needed for the tools accessed via the components
• Compatible with the exact same JChem version (weekly release)
• Pipeline Pilot 9.2 or newer required
• JChem Oracle Cartridge 6.1 or later is supported

* Please find more details of Compliance Checker's Pipeline Pilot functionality in the Documentation