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)
Used extensions & nodes
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