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Export to LiveDesign

Export structures or generic entities to LiveDesign
LiveDesign credentials can be passed via 'LiveDesign Connection' node. Credentials can also be passed via 'Workflow Credentials' or 'Credentials Input' Quick Form node with name: ld_credentials

Backend implementation

export_to_ld.py from scripts

Options

Column containing structure: Select the column in the input data table that contains the structures to be exported to LiveDesign.
Settings...: On clicking "Settings" button, this node brings up the "LiveDesign Export" Python panel for configuration.
One step export: Select this checkbox to export the structures and optionally all properties, without opening the python panel via Settings.
LiveReport ID or name: Specify the livereport id or name to which the structures and properties will be exported.

If a number is specified, then it will be treated as existing LiveReport ID.

If a name (string) is specified, then
If there is no livereport with the name in the specified project, then a new livereport will be created.
If there is exactly one match for the specified name in the given project, then that livereport will be updated.
If there are multiple matches for the specified name in the given project, then the export fails.
LiveDesign project: Specify the livedesign project name. If left blank, 'Global' will be used as default.
Compounds only: If checked ON, only structures will be exported. Unselect to export compounds and all structure properties. Default is OFF.
Publish: If checked ON, the data will be accessible throughout the project else accessible only for this livereport.
Export as generic entities: If checked ON, export 'Column containing structure' as generic entities. The column next to the 'Column containing structure' should be a String type column containing entity ids. If 'Compounds only' is OFF, export generic entities and all additional columns as properties.
Parameter flow variables: Any valid option for this node can be specified through flow variables. Only String variables are accepted.
Usage:
Flow variable prefix keyword: LDExport
Note: To specify an option as flow variable, the flow variable name should be like:
keyword-option_name for single-dash option
keyword--option_name for double-dash option

To add a new option with value, specify the option_name and the corresponding value through flow variable.

To add a new option without value, specify the option_name and the value as _on_ through flow variable.

To override an existing option's value in the command line, just specify the option_name and the new value through the flow variable.

To remove an existing option without a value, specify the option_name and the value as _off_ through the flow variable.

To remove an existing option with a value, specify the option_name and the value as _rm_ through the flow variable.

Input Ports

: Structures in Maestro or Sd format
: LiveDesign Connection information

Output Ports

This node has no output ports

Popular Predecessors

Popular Successors

Views

StdOut: StdOut

Workflows

Developers

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Installation

To use this node in KNIME, install the extension Schrödinger Extensions for KNIME from the below update site following our NodePit Product and Node Installation Guide:

v5.2

A zipped version of the software site can be downloaded here.

Plugin provider: Schrödinger

Plugin version: 24.3.138.v202407300410

On NodePit since: 2023-12-06

Last update: 2024-11-20

KNIME versions: v5.2, v5.1, v4.7, v4.6, v4.5, v4.4, v4.3, v4.2, v4.1, v4.0, v3.7, v3.6

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