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