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SDF Reader

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The SDF Reader node loads molecules from MDL Structure-Data Files (SDF) for subsequent processing.

Options

Settings

Input Filename
Path to the SD-file.
Molecule column
Name of the column in the output table that should hold the molecule structure.
(Default: Molecule)
Extract molecule name to column
Name of the column in the output table that should hold the molecule name. Subsequent LigandScout nodes work best if the default is used.
(Default: Name)
Add source location to column
If selected, the output column will contain an additional column with the input filename. This can be useful to track the origin of molecules in subsequent nodes' output tables.
(Default: false)
Enable multi-conf. import
If selected, molecule entries with the same name or hashcode will be treated as conformations of the same molecule. Otherwise, each molecule will be a separate row in the output table.
(Default: true)
Molecule matching strategy
This option is only relevant if multi-conf. import is used. Sets whether conformations of the same molecule should be identified by name or by hashcode.
(Default: Compare by Hashcode)

Property Handling

Extract all properties
If checked, all properties found in the input file will be extracted to respective columns in the output table.
(Default: Off)
Scan file
Scans the input file for properties and allows subsequent selection of properties that should be included in the output table.

Output Ports

Icon
Table containing the molecule(s) read from the specified SD-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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