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Run Maestro, command

Run Maestro and Run Maestro command

Automate some rendering preparation and inspect structures in Maestro. Select residues interactively in Maestro and use this selection to build an ASL.

[Requires: Maestro]

Run Maestro and Run Maestro command: Automate some rendering preparation and inspect structures in Maestro. Select residues interactively in Maestroand use this selection to build an ASL.[Requires: Maestro] You can collect the command to use in these nodes from another Maestro session from Window > Commandscript editor. Some commands may have to be generalized:eg labelatom compositionfields="Residue name;Residue number" (atom.ptype ' CA ') Add to an existing projectknime://knime.workflow/input/Maestro.prjembedded in the workflowMore ligandsResidue selection as ASLFirst structureVisual inspection Label selected residuesfor all the structuresOnly CAInspect structurescolored by entryRun command for each input rowprepare the renderingVisual inspectionof each binding siteProtein-ligandcomplexesRun Maestro Molecule Reader(to MAE) KNIME-MaestroConnector Row Filter Run Maestro Table Row to Variable(deprecated) Molecule-to-MAE Run Maestro Command Java Snippet(simple) Run Maestro Run Maestro Command Run Maestro Get PDB Run Maestro and Run Maestro command: Automate some rendering preparation and inspect structures in Maestro. Select residues interactively in Maestroand use this selection to build an ASL.[Requires: Maestro] You can collect the command to use in these nodes from another Maestro session from Window > Commandscript editor. Some commands may have to be generalized:eg labelatom compositionfields="Residue name;Residue number" (atom.ptype ' CA ') Add to an existing projectknime://knime.workflow/input/Maestro.prjembedded in the workflowMore ligandsResidue selection as ASLFirst structureVisual inspection Label selected residuesfor all the structuresOnly CAInspect structurescolored by entryRun command for each input rowprepare the renderingVisual inspectionof each binding siteProtein-ligandcomplexesRun Maestro Molecule Reader(to MAE) KNIME-MaestroConnector Row Filter Run Maestro Table Row to Variable(deprecated) Molecule-to-MAE Run Maestro Command Java Snippet(simple) Run Maestro Run Maestro Command Run Maestro Get PDB

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: 2015-03-29
On NodePit since: 2020-08-12
Last update: 2026-01-06
Created with KNIME version: v4.1.0
Tags: NodesMaestro

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