This node checks all chemical structures provided in a given column of the input DataTable against ComplianceChecker's rule set.
The node is available on Chemaxon's update site:
and can be updated from this link.
(It also can be downloaded from Infocom (ChemAxon's partner in Japan) : ChemAxon Node for KNIME JChem Extension_update_en in their 'Chem & Bio Informatics' section.)
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.
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 with setting today's date.
The host machine for ComplianceChecker.
Sets read and connection timeout for the checks.
Name of the user to authenticate against on the service calls.
0 DataTable containing the input structures that will be checked
0 Regulated records
1 Not regulated records
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)
Select File > New > New KNIME Workflow
Add a Name of the workflow to create
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 )
Fill Settings (CC host)
Fill Authentication (Username/Password)
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.
==> Get results from ' Controlled '/' Not controlled '/' Error ' (context menu)
The ComplianceChecker-Node extension for KNIME Workbench node is open source - provided by ChemAxon.
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