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Conformational search and QM minimization

Conformational search and QM minimization

Conformational search and QM minimization

Run a conformational search with macromodel followed by minimization with Jaguar.
Input:
Select the 3D column containing the docking poses
Output:
The first conformation from the conformational search

Changelog:23.3.2 - Minimization branch LiveReportPose-viewer3D columnselected fromthe LiveReport pse columnhandling confsearch_jag_min_workflow.pyMacromodel conf search followed by jaguar minimizations of the minimalogconfsearch_jag_min_workflow.py '1 column input'generic procotolOn the docked poseSeveral output conformersFirst conformerper ligand input poseLiveDesignCorporate ID and new LiveReport column(s)Extra args concatenate Hostnameconfsearch workfloworjaguar minimization %input%confsearch workflow 'confsearch'orjaguar minimization 'minimization' CSV Reader(deprecated) Ligand & Proteinmolecule reader ChemistryExternal Tool Rule EngineVariable Run Maestro ChemistryExternal Tool Table Viewer Get Help Table Viewer Upload asLiveDesign Model Alignment Ungroup MAE GroupBy CredentialsConfiguration Column Filter Table Creator ConstantValue Column GroupBy Table Rowto Variable Timer Info StringConfiguration CASE SwitchData (Start) StringConfiguration Jaguar Minimization CASE SwitchData (End) Changelog:23.3.2 - Minimization branch LiveReportPose-viewer3D columnselected fromthe LiveReport pse columnhandling confsearch_jag_min_workflow.pyMacromodel conf search followed by jaguar minimizations of the minimalogconfsearch_jag_min_workflow.py '1 column input'generic procotolOn the docked poseSeveral output conformersFirst conformerper ligand input poseLiveDesignCorporate ID and new LiveReport column(s)Extra args concatenate Hostnameconfsearch workfloworjaguar minimization %input%confsearch workflow 'confsearch'orjaguar minimization 'minimization' CSV Reader(deprecated) Ligand & Proteinmolecule reader ChemistryExternal Tool Rule EngineVariable Run Maestro ChemistryExternal Tool Table Viewer Get Help Table Viewer Upload asLiveDesign Model Alignment Ungroup MAE GroupBy CredentialsConfiguration Column Filter Table Creator ConstantValue Column GroupBy Table Rowto Variable Timer Info StringConfiguration CASE SwitchData (Start) StringConfiguration Jaguar Minimization CASE SwitchData (End)

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2021-09-24
Last update: 2024-12-21
Created with KNIME version: v4.3.2

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