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SDF Writer

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The SDF Writer node saves molecules into MDL Structure-Data Files (SDF).

Options

Settings

Output Filename
Path to the output SD-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)
Export 2D-coordinates
This option is available if only a single conformation is exported per molecule. If selected, only 2D-coordinates will be written to the output Mol-file.
(Default: false)

Property Handling

Omit properties with missing values
If selected, the output file will not include properties that have missing values in the input table.
(Default: true)
Insert Properties
This panel lets you specify exactly which properties of the input table should be included in the output file.
Always include all columns
If selected, all columns of the input table will be included as properties in the output table.
(Default: true)

Input Ports

Icon
Table containing the molecule(s) to write to the specified output 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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