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Molecule 2D Editor

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Molecule 2D Editor node allows for creation and modification of chemical structures. To do this, open the node dialog and use the tools to draw a new structure and give it a name or connect a table of molecules that can be edited using the editor. It is also possible to copy a SMILES code and paste it into the 2D-editor. Multiple SMILES codes can be added to the editor to create a list of structures to be used as input for the NDR IL Profiler node.

Options

Features

Editing of Molecules
The molecule editor panel in the left of the configure dialog allows for editing the molecule currently selected in the right selector. For additional help with how to use this editor, press the '?'-button in the top right or type '?' while having the editor in focus.
Handling Properties of In-Port Molecules
Molecules with properties originating from the input table are marked with a database icon. Pressing that icon clears those properties, while duplicating a molecule with properties also assigns them to the duplicated version.
Managing the Molecules
To handle the editing of multiple molecules the right panel allows the creation of new ones ('+'-button), duplication, and removal ('x'-button).
Handling Large Input Tables
For input tables with more than 100 000 molecules, the node will ask if the data should be loaded in full or only partial. Choose partial if you are only interested in editing the first 100 000 entries.
Saving or Canceling of Changes
Both the 'OK' and the 'Apply'-button will save the applied changes, which will be reflected upon executing the node. The 'Cancel'-button will drop all performed changes and revert to the state previous to opening the configure dialog.

Input Ports

Icon
(Optional) Table containing the molecule(s) to be imported into the editor

Output Ports

Icon
Table containing the edited molecule(s)

Installation

To use this node in KNIME, install LigandScout Extensions for the KNIME Workbench from the following update site:

KNIME 4.3

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Developers

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