This node runs Maestro command(s) by running Maestro, executing a script and writing its output.

Backend implementation

$SCHRODINGER/maestro
Note:
The Maestro column selected is the only column imported into Maestro. If other columns need to be accessed within Maestro, then the Set MAE Properties node should be used before this node to set properties from other columns into the CTs.

In batch mode on Linux and Windows, this node skips the execution and simple pass the input to output.

Options

Column containing input

Column in the input data table containing molecules in Maestro format

Output Column Structure

Choose the output columns:

Input plus Output - The input columns are included in the output.

Output replaces Input - The output columns are the same as the input, with the output structures replacing the input column selected

Output only - Only Output structures

Run command for each input row

If this is checked, the command is run for each input row, and for each row, there is one output row. Also, even though the Maestro command is run on each input, only one instance of Maestro is started, and commands are used to load in each row, execute the command, and write/export the output.

Additional String on Command line

Additional arguments to be specified in command line

Pre-processing Command Script

These set of commands are executed just before the set of commands in Command Script area. If disabled, a default set of commands, will be executed. If enabled, user can edit this section to execute the preferred commands. The node has to be connected to proper input to activate this.
Note: %input_format% and %tmpdir% will be replaced by the actual values during execution.

Command Script

The Maestro command(s) specified.
Flow variables can be specified in the command lines.
Ex: If "Command line(s)" has "%myvar1%" and if there exists a flow variable "myvar1" or "MaestroCmd|myvar1", then its value will get substituted. All flow variables starting with 'MaestroCmd|' will be reset after the node gets executed, so that they wont be passed to the subsequent nodes.

Views

Std output/error of Run Maestro Command

Std output/error of Run Maestro Command

Workflows

• 02_Run Maestro, Run Maestro commandKNIME Hub
• 02_Run Maestro, Run Maestro commandKNIME Hub
• Binding Poses and Energies CalculationKNIME Hub
• Binding site 1KNIME Hub
• Binding site 1-2KNIME Hub
• Show all 74 workflows

Links

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Developers