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SMILES Writer

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The SMILES Writer node saves molecules in Daylight SMILES-format to files.

Options

Settings

Output Filename
Path to the output SMILES-file.
Structure column
Column from the input table to be treated as molecule structure.
(Default: First column with a supported molecule structure type)
Use column as molecule title
Column from the input table to be used as molecule name in the output table.
(Default: "Name" or "Drug Name" depending on the input table. "Row ID" if no such column is available.)
Append to existing file
If checked, the specified file is not overwritten. Instead, the output will be appended.
(Default: false)
Write canonical SMILES
If checked, a canonical SMILES representation will be generated.
(Default: false)
Include stereo information
If checked, the output SMILES representation will include stereo-chemistry information.
(Default: true)

Input Ports

Icon
Table containing the molecule(s) to write to the specified output 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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