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RDKit Molecule Catalog Filter

RDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

Filters a table of molecules by applying filters taken from a set of standard catalogs. The second output table contains a very detailed view of the reasons why a molecule was filtered out. The node gives the option to generate one or more atom lists columns with the indexes of the atoms that matched the rule; this information can be used with the RDKit Molecule Highlighting node to color the associated substructures.

Options

RDKit Mol column
The input column with RDKit Molecules.
Filter catalogs to apply
Define which filter catalogs shall be used for filtering.
Prefix for result columns
Column names for the second (filtered out) table are automatically assigned, but a prefix can be assigned, which makes it possible to run this node sub-sequentially with different filters.
Atom list handling
Controls whether or not lists of atoms matching the filters are generated. This also controls whether all matching atoms are in a single list or if there is a column per filter catalog.

Input Ports

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Input table with RDKit Molecules to be filtered

Output Ports

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Molecules which have not been filtered out
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Molecules which have been filtered out and associated reasons

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

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

KNIME 4.2

A zipped version of the software site can be downloaded here.

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Developers

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