Mol2 Writer

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

Options

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)

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

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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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