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Dock In MVD

Molegro Extensions for KNIME Workbench version 2.0.0 by Molexus

Docks molecules in MVD. In order to use this node, first create a workspace using the MVD Graphical User Interface and point this node to the location of the script file.

Options

Path to MVD Executable
The location of the binary executable, e.g. MVD.exe on Windows.
Location of MVD-Script file
The location of the script file. The necessary project files must be located in the same directory as the script.
Working Dir (leave blank to create a temporary dir):
Specified a working location for project files, input and output files, and any temporary files. If a working directory is not specified, a temporary directory will be automatically created (but then the workflow cannot be resumed).
Column with Molecules
The column in the table that contains the molecules.
Maximum Number of Molecules per Unit
The node will split the input molecules into job unit with this maximum of molecules per unit.
Ask Before Creating New Directories
Toggles whether the creation of new directories must be confirmed.
Automatically Clean Working Directory
If enabled, all files and sub-directories in the working directory will be automatically deleted. It is not possible to continue previous jobs if this option is enabled.

Input Ports

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Table containing a column with a molecule type.

Output Ports

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The docking results.

Best Friends (Incoming)

Best Friends (Outgoing)

Installation

To use this node in KNIME, install Molegro Knime Extensions from the following update site:

KNIME 4.3

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Developers

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