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Mol Reader

LigandScout Extensions for the KNIME Workbench version 1.7.9 by InteLigand GmbH

The Mol Reader node loads molecules from MDL Mol-files for subsequent processing.

Options

Settings

Input file or directory
Path to the Mol-file or to a directory containing Mol-files. If you specify a directory, multiple molecules can be read and added to the output table.
File pattern(s)
This option is available if a directory is selected as input. All files within the giving directory matching the pattern will be read.
(Default: *.mol, *.mol.gz, *.mol.zip)
Include sub-directories
This option is available if a directory is selected as input. If selected, subdirectories fo the selected directory will be searched for files matching the given file pattern(s).
(Default: true)
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)

Output Ports

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Table containing the molecule(s) read from the specified Mol-file

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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