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Run Maestro Command

Schrödinger extension for KNIME Workbench version 20.1.12.202002271143 by Schrödinger

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.

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.

Input Ports

Input Data in Maestro, Sd, Mol2, Pdb or SMILES format

Output Ports

Output Data in Maestro, Sd, Mol2, Pdb or SMILES format

Views

Std output/error of Run Maestro Command
Std output/error of Run Maestro Command

Best Friends (Incoming)

Best Friends (Outgoing)

Workflows

Installation

To use this node in KNIME, install Schrödinger Extensions for KNIME from the following update site:

KNIME 4.1
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Developers

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