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Feature Remover

Indigo extensions for KNIME Workbench version 2.0.0.qualifier by EPAM Systems, Inc.

This nodes removes selected features from the given structures

Supported types:

  • Molecule: String, SDF, Smiles, CML, Mol, InChI
  • Reaction: String, RXN, SMILES

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.

Input Ports

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Table containing molecule or reaction structures.

Output Ports

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The same as input, but with selected features removed.

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Indigo KNIME integration from the following update site:

KNIME 4.3

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

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Developers

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