RxnSimilarity

Calculates the dissimilarity between two reaction fingerprints using several different metrics.

Options

Query structure column: The query structure column.
Target structure column: The target structure column.
Dissimilarity metric: Calculates the dissimilarity using the specified distance metric.
Fingerprint length: The number of bits in the bit string.
Maximum pattern length: The maximum length of atoms in the linear paths that are considered during the fragmentation of the molecule.
Bits to be set for patterns: After detecting a pattern, some bits of the bit string are set to "1". The number of bits used to code patterns is constant.
Dissimilarity metric: Calculates the dissimilarity using the specified distance metric.

: Input table that contains query structure in Structure(Mrv, Sdf, Smiles, etc.) format.
: Input table that contains target structure in Structure(Mrv, Sdf, Smiles, etc.) format.

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To use this node in KNIME, install the extension ChemAxon/Infocom JChem Extensions Feature from the below update site following our NodePit Product and Node Installation Guide:

v5.3

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

Plugin provider: Infocom Corporation

Plugin version: 4.7.0.v240300

On NodePit since: 2024-07-09

Last update: 2024-11-18

KNIME versions: v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0

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