Icon

KNIME-Maestro connector

KNIME-Maestro connector node use-cases

Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in a binding site.

[Requires: Prime optionally] [Keyworks: Maestro commands, scripting]


Find other applications in the following workflow examples:
- General – Python script, Molecular Mechanics – Conformational search and Molecular Dynamics – Simulation (atom selection for distance measurement)
- Quantum Mechanics – Conformational search (dihedral angle selection)
- Library design – Library enumeration (core attachment point selection)
- Docking – Validate parameters – KNIME-Maestro connectors (initial mode: existing Maestro session)
- General - Run Maestro commands - Use again the same Maestro session to run commands (using KNIME_maestro_connector.send)

KNIME-Maestro connector node use-cases:Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in abinding site.[Requires: Prime optionally] [Keyworks: Maestro commands, scripting]Find other applications in the following workflow examples:- General – Python script, Molecular Mechanics – Conformational search and Molecular Dynamics – Simulation (atom selection for distance measurement)- Quantum Mechanics – Conformational search (dihedral angle selection) - Library design – Library enumeration (core attachment point selection)- Docking – Validate parameters – KNIME-Maestro connectors (initial mode: existing Maestro session)- General - Run Maestro commands - Use again the same Maestro session to run commands (using KNIME_maestro_connector.send)3 p38 MAP kinases Calculate some propertiesCalculatesome properties2nd compoundInspect the properties for the initial and altered compoundsCreate new derivatives:Alter the 2nd structure using the Maestro 2D sketcher for instance.2D sketcherand create new entriesSome ligandsInspect the structuresChange the rendererto Canvas 2DResidue selection as ASLeg Phe169 and Lys 53First structureInspect the optimized binding sitesPropertiesof the initial compoundsAlign Binding Sites Protein PreparationWizard Get PDB QikProp QikProp Row Filter Extract Properties Extract Properties Concatenate (Optionalin) (deprecated) Table Viewer KNIME-MaestroConnector KNIME-MaestroConnector Molecule Reader(to MAE) Table Viewer KNIME-MaestroConnector Row Filter Concatenate Run Maestro Prime SideChain Sampling Table Row to Variable(deprecated) Table Viewer KNIME-Maestro connector node use-cases:Uses the KNIME-Maestro connector (replacing the Run Maestro 1:1 metanode) to alter some structures in the middle of a workflow, pick residues to sample in abinding site.[Requires: Prime optionally] [Keyworks: Maestro commands, scripting]Find other applications in the following workflow examples:- General – Python script, Molecular Mechanics – Conformational search and Molecular Dynamics – Simulation (atom selection for distance measurement)- Quantum Mechanics – Conformational search (dihedral angle selection) - Library design – Library enumeration (core attachment point selection)- Docking – Validate parameters – KNIME-Maestro connectors (initial mode: existing Maestro session)- General - Run Maestro commands - Use again the same Maestro session to run commands (using KNIME_maestro_connector.send)3 p38 MAP kinases Calculate some propertiesCalculatesome properties2nd compoundInspect the properties for the initial and altered compoundsCreate new derivatives:Alter the 2nd structure using the Maestro 2D sketcher for instance.2D sketcherand create new entriesSome ligandsInspect the structuresChange the rendererto Canvas 2DResidue selection as ASLeg Phe169 and Lys 53First structureInspect the optimized binding sitesPropertiesof the initial compoundsAlign Binding Sites Protein PreparationWizard Get PDB QikProp QikProp Row Filter Extract Properties Extract Properties Concatenate (Optionalin) (deprecated) Table Viewer KNIME-MaestroConnector KNIME-MaestroConnector Molecule Reader(to MAE) Table Viewer KNIME-MaestroConnector Row Filter Concatenate Run Maestro Prime SideChain Sampling Table Row to Variable(deprecated) Table Viewer

Nodes

Extensions

Links

Download

To use this workflow in KNIME, download it from the below URL and open it in KNIME:

Download Workflow
Created by: jcmozzic
Created at: 2014-12-02
On NodePit since: 2020-08-12
Last update: 2026-09-06
Created with KNIME version: v4.1.0
Tags: IOPrimeMaestro commandsScripting

Deploy, schedule, execute, and monitor your KNIME workflows locally, in the cloud or on-premises – with our brand new NodePit Runner.

Try NodePit Runner!