0 ×

MolSearch

StreamableChemAxon/Infocom JChem Extensions version 4.3.0.v202000 by Infocom Corporation

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

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

Output Ports

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

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install ChemAxon/Infocom JChem Extensions Feature from the following update site:

KNIME 4.3

You don't know what to do with this link? Read our NodePit Product and Node Installation Guide that explains you in detail how to install nodes to your KNIME Analytics Platform.

Wait a sec! You want to explore and install nodes even faster? We highly recommend our NodePit for KNIME extension for your KNIME Analytics Platform. Browse NodePit from within KNIME, install nodes with just one click and share your workflows with NodePit Space.

Developers

You want to see the source code for this node? Click the following button and we’ll use our super-powers to find it for you.