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LDB Writer

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

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

Options

Settings

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)

Input Ports

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

Output Ports

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

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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