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RDKit Generate Coords

StreamableRDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

Generates coordinates (2D or 3D) for an input RDKit Mol column.


RDKit Mol column
The column containing molecules to be processed.
New column name
Name of the new column in the output table.
Remove source column
Toggles removal of the input RDKit Mol column in the output table.
Define whether 2D or 3D coordinates will be generated. 2D coordinates are useful for displaying molecules in tables.
Template Smarts
If provided and 2D coordinates are being generated, the coordinates will be generated so that the piece of each molecule that corresponds to the template will be drawn in the same way.

Input Ports

Data with RDKit Mol column

Output Ports

Data appended by RDKit Mol column with coordinates

Best Friends (Incoming)

Best Friends (Outgoing)



To use this node in KNIME, install RDKit KNIME JUnit Test from the following update site:

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