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)


This is a companion discussion topic for the original entry at https://kni.me/w/nUBXy7j1_3g84l7L