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Mol2 Writer

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Mol2 Writer node saves molecules into Sybyl Mol2-files.



Output Filename
Path to the output Mol2-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)
Export all conformations
If selected, each conformation of a given molecule will be exported to the specified file.
(Default: true)
Export in the V3000 format
If selected, the V3000 variant of the chemical table file specification will be used.
(Default: false)

Input Ports

Table containing the molecule(s) to write to the specified output Mol2-file

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


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