SMILES Reader

The SMILES Reader node loads molecules from files containing SMILES-strings for subsequent processing.

Options

Input Filename: Path to the SMILES-file.
Molecule column: Name of the column in the output table that should hold the molecule structure.
(Default: Molecule)
Extract molecule name to column: Name of the column in the output table that should hold the molecule name. Subsequent LigandScout nodes work best if the default is used.
(Default: Name)
Add source location to column: If selected, the output column will contain an additional column with the input filename. This can be useful to track the origin of molecules in subsequent nodes' output tables.
(Default: false)
Keep original SMILES-string: If selected, the output column will contain a SMILES column with the original data from the input file. Otherwise the node will create a custom molecule representation.
(Default: true)

This node has no input ports

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To use this node in KNIME, install the extension LigandScout Extensions for the KNIME Workbench from the below update site following our NodePit Product and Node Installation Guide:

v5.2

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2023-12-06

Last update: 2024-04-24

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

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