Chemical Fingerprint

The fingerprints encode the topological connection between atoms of the chemical graph. Though such encoding loses information, still it preserves enough to allow fast comparisons of chemical structures without their direct structural comparison but instead involving their topological fingerprints.

Options

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.
Structure column
The structure column.

Input Ports

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

Output Ports

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Output table that contains Chemical Fingerprint descriptors.

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Installation

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:

v4.7

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

Plugin provider: Infocom Corporation
Plugin version: 4.7.0.v230300
On NodePit since: 2022-12-06
Last update: 2023-03-22
Tags: Streamable
KNIME versions: Since v4.0