Molecule Difference Checker

Erlwood Knime Open Source Cheminformatics version 3.3.0.v201701271213 by Erlwood

Perform a difference check on any molecule compatible input columns. If the tables in the input do not match in terms of column types, names or row count then this node will fail. This node will also fail immediately it encounters molecules in the matching rows between the inputs that do not match. This node is designed to be used as part of the automated test system.

Options

Fail on First Error:

If selected and a difference is found between the molecules in port 1 and port 2 the node will immediately stop and throw an exception. This is useful for testing systems. For an actual comparison view of the content unselect this option.

Input Ports

Datatable with the output of the node to test.

The "golden" (i.e. correct example) datatable.

Output Ports

Datatable with the output of the node to test with the checked molecule columns removed.

The "golden" (i.e. correct example) datatable with the checked molecule columns removed.

Views

Differences View

Display the differences that exist between the molecules in input ports 1 and 2.

Best Friends (Incoming)

• Standardizer (38 %) Manipulator
• Molecule Properties (13 %) Other
• PCA Apply (13 %) Manipulator
• GroupBy (13 %) Manipulator
• SDF Reader (13 %) Source
• OpenBabel (13 %) Manipulator
• PCA (< 1 %) Manipulator
• Column Filter (< 1 %) ManipulatorStreamable
• Row Filter (< 1 %) ManipulatorStreamable
• String Replacer (< 1 %) ManipulatorStreamable
• Molecule to CDK (< 1 %) Manipulator
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Best Friends (Outgoing)

• Highlighter (100 %) Manipulator
• Similarity Viewer (100 %) Visualizer
• Table Validator (Reference) (100 %) Manipulator

Installation

To use this node in KNIME, install Erlwood Knime Open Source Cheminformatics from the following update site: