MolSearch

Determines whether a target structure contains a query structure. Upon execution the molecules from the input table are filtered. The all molecules that contain the query structure.

Options

Query structure column: The query structure column.
Target structure column: The target structure column.
Search type: Sets different search options according to a predefined search type.
Hit coloring: Specifies if substructure hit coloring should be used.
Hit alignment: Specifies if alignment to use for hit display.
Markush reduction according to the hit: In case of markush searching the markush structure is expanded according to the query structure.
Stereochemistry: Chirality information is considered during searching.
Double bond stereo check: Specifies whether bond types should match exacly.
Charges: Specifies the charge searching behaviour.
Isotopes: Specifies the isotope searching behaviour.
Radicals: Specifies the radical searching behaviour.
Valence: valence should be checked during search.
Tautomer: Sets if tautomers of the query should be enumerated for search.
Vague bond: Option for less strict evaluation of query bonds (e.g. ambiguious aromaticity).
Chem Terms: Sets the Chemical Terms filtering expression.

Input Ports

: 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.

Output Ports

: Output table that contains search result structure in Structure(Mrv, Sdf, Smiles, etc.) format.
: Output table that contains other than search result structure in Structure(Mrv, Sdf, Smiles, etc.) format.

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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:

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: 2024-11-21

Tags: Streamable

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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