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Binding pose QM strain energy --- qrnn

Conformersand energies Local minimumwith >0.5 Ang difference to previously selected 4 CPUs4 CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle qrnn = 1Column Filter MacroModelMinimization MacroModelConformational Search Jaguar Minimization Jaguar Minimization Ungroup MAE Row Filter Loop End(deprecated) Chunk Loop Start Extract Properties Energy difference Run Maestro Molecule Reader(to MAE) Extract Properties Column Rename Set MAE Properties Java Edit Variable Conformersand energies Local minimumwith >0.5 Ang difference to previously selected 4 CPUs4 CPUs 5 lowest energyconformers Each inputligandRelative potentialenergyBetween the conformers the closest to the docked pose and with the lowest energy1 ligand conformationfrom a PV fileTitle qrnn = 1Column Filter MacroModelMinimization MacroModelConformational Search Jaguar Minimization Jaguar Minimization Ungroup MAE Row Filter Loop End(deprecated) Chunk Loop Start Extract Properties Energy difference Run Maestro Molecule Reader(to MAE) Extract Properties Column Rename Set MAE Properties Java Edit Variable

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2022-05-30
Last update: 2024-11-21
Created with KNIME version: v4.5.1

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