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RDKit Molecule Fragmenter

RDKit Nodes for Knime version 3.8.0.v201906261723 by NIBR

Fragments a set of RDKit molecules into subgraphs

Options

RDKit Mol column
The column containing the molecules
Min Path Length
The minimum size (in bonds) of the subgraphs to be included.
Max Path Length
The maximum size (in bonds) of the subgraphs to be included.

Input Ports

Table with RDKit molecules

Output Ports

Fragments found in the table
Table with molecules and tagged fragments.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

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

KNIME 4.0
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Developers

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