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SMILES Reader

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

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

Options

Settings

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)

Output Ports

Icon
Table containing the molecule(s) read from the specified SMILES-file

Best Friends (Incoming)

Best Friends (Outgoing)

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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