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Compare confo search methods

Compare Conformational Search Methods

Run a conformational search with various methods and compare the lowest energy conformers. Parse the log file to extract relevant information.

[Requires: MacroModel, ConfGen] [Keywords: conformational search, parsing]

Compare Conformational Search Methods: Run a conformational search with various methods and compare the lowest energy conformers. Parse the log file to extract relevant information.[Requires: MacroModel, ConfGen] [Keywords: conformational search, parsing] Mixed-ModeMCMMLMODExtract EnergyExtract EnergyExtract EnergyRename Energy propertyRename Energy propertyRename Energy propertyExtract EnergyRename Energy propertyCompare the energies2D renderer%Text file%Read a couple of molecules%file%ConfgenMacroModelConformational Search MacroModelConformational Search MacroModelConformational Search Extract Properties Extract Properties Extract Properties Column Rename Column Rename Column Rename Extract Properties Column Rename Joiner Joiner Joiner Table Viewer Column Filter MAE-to-Smiles CSV Writer Molecule Reader(to MAE) ConfGen Compare Conformational Search Methods: Run a conformational search with various methods and compare the lowest energy conformers. Parse the log file to extract relevant information.[Requires: MacroModel, ConfGen] [Keywords: conformational search, parsing] Mixed-ModeMCMMLMODExtract EnergyExtract EnergyExtract EnergyRename Energy propertyRename Energy propertyRename Energy propertyExtract EnergyRename Energy propertyCompare the energies2D renderer%Text file%Read a couple of molecules%file%ConfgenMacroModelConformational Search MacroModelConformational Search MacroModelConformational Search Extract Properties Extract Properties Extract Properties Column Rename Column Rename Column Rename Extract Properties Column Rename Joiner Joiner Joiner Table Viewer Column Filter MAE-to-Smiles CSV Writer Molecule Reader(to MAE) ConfGen

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On NodePit since: 2020-08-12
Last update: 2026-09-13
Created with KNIME version: v4.1.0
Tags: Molecular MechanicsMacroModelConGenConformational SearchParsing

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