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RDKit Dictionary Substructure Filter (deprecated)

DeprecatedRDKit Nodes for Knime version 4.0.1.v202006261025 by NIBR

Applies a substructure filter to an input RDKit Mol column. The patterns are given as SMARTS in the second input table. You can choose either a minimum number of patterns to match or to require that all match. Please use the RDKit Molecule Substructure Filter instead.

Options

RDKit Mol column
Select the column from the first input table that contains the RDKit molecules
SMARTS column
Select the column from the second input table that contains the SMARTS patterns
Matches
Select the minimum number of patterns that must match for each molecule so that it is included in the first output table
New column name for matching substructures
Enter here the name of the new column that will contain a list of all matching substructure indices

Input Ports

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Table with RDKit molecules
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Table with SMARTS patterns

Output Ports

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Molecules matching the substructure query
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Molecules not matching the substructure query

Installation

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

KNIME 4.2
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