LDB Writer

The LDB Writer node saves molecules into LigandScout Local Screening Database (LDB) files.

Options

Output Filename: Path to the output LDB-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 .ldb database.
(Default: "Name" or "Drug Name" depending on the input table. "Row ID" if no such column is available.)
Overwrite old duplicate records: If selected, molecules from an existing database will be overwritten if there is a new entry that is a duplicate of the existing molecule.
(Default: false)
Allow duplicate records: If selected, duplicate molecules from the input table will be added to the output database. Otherwise, duplicates will not be inserted.
(Default: True)
Keep existing records: If selected, the node will append the molecules from the input table to the existing database. This option is only available if an existing .ldb database is set as output.
(Default: True)

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

: Table containing the LDB file references. These references can be used as input for the "IScreen" and "Activity Profiling" nodes.

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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:

v5.3

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

Plugin provider: InteLigand GmbH

Plugin version: 1.9.3

On NodePit since: 2024-07-09

Last update: 2024-11-21

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

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