Feature Remover

This nodes removes selected features from the given structures

Supported types:

The node is based on the Indigo cheminformatics toolkit.

Options

Target Column: The column that contains molecule or reaction structures.
Append Column: Appends a new structure column (with the name as specified in the text field) if checked, replaces the original column otherwise.
Isotopes: Discard the isotopes in the structure.
Chirality: Remove information about chiral centers.
Cis-trans: Remove information about cis-trans double bonds.
Highlighting: Reset the highlighting on the structure's atoms and bonds.
Pseudoatoms: Remove the pseudoatoms, placing implicit hydrogens instead.
R-sites: Remove the R-sites, placing implicit hydrogens instead.
Attachment points: Remove the R-group fragment's attachment points, placing implicit hydrogens instead.
Repeating units: Make the polymer non-polymer by removing its brackets.
Data S-groups: Remove attached and detached data sgroups.
Minor components: Remove all the minor components, leaving the largest one.

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To use this node in KNIME, install the extension Indigo KNIME integration from the below update site following our NodePit Product and Node Installation Guide:

v5.4

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

Plugin provider: EPAM Systems, Inc.

Plugin version: 2.1.0.v202411221221

On NodePit since: 2024-12-06

Last update: 2024-12-17

KNIME versions: v5.4, v5.3, v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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