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Run Maestro

Schrödinger extension for KNIME Workbench version 20.2.72.202005150914 by Schrödinger

Launch Maestro

Backend implementation

$SCHRODINGER/maestro
Notes:
This node uses temporary files/directories in the Schrodinger temporary directory that start with "internal_". Desmond CMS files are accessed directly from the stored location. If these files are deleted, or the temporary directory is changed, the node has to be re-run.
Also, 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.

This node will not be executed in a batch mode.

Options

Column containing input
Column in the input data table containing molecules in Maestro, Hypothesis, Desmond CMS, SD, Pdb or Mol2 format
Export structures to Maestro project
Opens the selected Maestro project and exports the structures to the project table.
File can be an URL like:
knime://LOCAL/path/to/file - knime://LOCAL refers to the current workspace
knime://knime.workflow/path/to/file - knime://knime.workspace refers to the current workflow
Export grouped cells
Input Maestro grouped cells will be exported to the Maestro table in groups.
Column containing group value
If export grouped cells option is checked, the selected column will be used to name each group and the maestro property will be named after the column title.
Additional String on Command Line
This option allows users to add a string to the command-line
Command script
A Maestro command script entered into this field will be executed after Maestro has been started. Note: This option uses the "-c" Maestro option, so the "Additional String on Command Line" option cannot use this "-c" option. If Maestro commands are to be executed, enter them into this field.
Flow variables can be specified in the command lines.
Ex: If "Command script" has "%myvar1%" and if there exists a flow variable "myvar1" or "Maestro|myvar1", then its value will get substituted.

Input Ports

Molecules in Maestro, Hypothesis, Desmond CMS, SD, Pdb, or Mol2 format

Views

Run Maestro
Run Maestro

Best Friends (Incoming)

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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