Hub
Pricing About
  • Software
  • Blog
  • Forum
  • Events
  • Documentation
  • About KNIME
  • KNIME Community Hub
  • Nodes
  • Run Maestro Command
NodeNode / Manipulator

Run Maestro Command

Schrödinger Scripting
Drag & drop
Like
Copy short link

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.

Node details

Input ports
  1. Type: Table
    Molecules in Maestro, Sd, Mol2, Pdb or SMILES format
    Input Data in Maestro, Sd, Mol2, Pdb or SMILES format
Output ports
  1. Type: Table
    Molecules in Maestro, Sd, Mol2, Pdb or SMILES format
    Output Data in Maestro, Sd, Mol2, Pdb or SMILES format

Extension

The Run Maestro Command node is part of this extension:

  1. Go to item

Related workflows & nodes

  1. Go to item
    ESP charges
    Quantum Mechanics LigPrep Jaguar
    Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Mae…
    schroedinger > Workflow_examples > Quantum Mechanics > ESP charges > ESP 1
    schroedinger
  2. Go to item
    Phase Shape Screening
    Pharmacophore Phase shape
    Use a co-crystallized ligand conformation as a query to screen a set of ligands based on …
    schroedinger > Workflow_examples > Pharmacophore > Shape screening > Shape screening 1
    schroedinger
  3. Go to item
    Run Maestro and Run Maestro command
    Nodes Maestro
    Automate some rendering preparation and inspect structures in Maestro. Select residues in…
    schroedinger > Workflow_examples > Visualization > Run Maestro > Run Maestro, command
    schroedinger
  4. Go to item
    ESP charges
    Quantum Mechanics LigPrep Jaguar
    Run a semi-empirical and a Jaguar optimization job. Display the ligand ESP charges in Mae…
    schroedinger > Workflow_examples > Quantum Mechanics > ESP charges > ESP 1-2
    schroedinger
  5. Go to item
    Run Maestro and Run Maestro command
    Nodes Maestro
    Automate some rendering preparation and inspect structures in Maestro. Select residues in…
    faesslja > Public > Run Maestro, command
    faesslja
  6. Go to item
    Run Maestro Command Node Use-cases
    Scripting Maestro Macromodel
    The Run maestro command node is used to alter the formal charge of some atoms defined by …
    schroedinger > Workflow_examples > Scripting > Maestro commands > Maestro commands
    schroedinger
  7. Go to item
    Highlight residues
    Scripting Maestro
    HIghlight and label residues selected on a list. [Requires: Maestro]
    schroedinger > Workflow_examples > Scripting > Maestro commands > Maestro commands - highlight residues
    schroedinger
  8. Go to item
    Core constraint
    Docking Glide LigPrep
    Compounds are docked with a core constraint using the MCS with the reference ligand.
    schroedinger > Workflow_examples > Docking > Core constraint > Core constraint
    schroedinger
  9. Go to item
    Epik
    Nodes Epik LigPrep
    Predict ligand states with Epik and report the ionization form matrix. Generate with LigP…
    schroedinger > Workflow_examples > _Nodes > Epik > Epik
    schroedinger
  10. Go to item
    Periodic descriptors
    Material Science
    Generates descriptors that can be used in a machine learning model to predict bulk proper…
    schroedinger > Workflow_examples > Material Science > Periodic descriptors
    schroedinger
  1. Go to item

KNIME
Open for Innovation

KNIME AG
Talacker 50
8001 Zurich, Switzerland
  • Software
  • Getting started
  • Documentation
  • E-Learning course
  • Solutions
  • KNIME Hub
  • KNIME Forum
  • Blog
  • Events
  • Partner
  • Developers
  • KNIME Home
  • KNIME Open Source Story
  • Careers
  • Contact us
Download KNIME Analytics Platform Read more on KNIME Business Hub
© 2023 KNIME AG. All rights reserved.
  • Trademarks
  • Imprint
  • Privacy
  • Terms & Conditions
  • Credits