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Low energy conformations

Workflow

Low energy conformations
LiveDesignLigPrepMacroModelConfGen
This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:20.4.1 - ConfGen branch Alignment on a reference specified in the admin page (file or corporate ID) Adapted to the energy column name change in 21-1 DisabledCompound structure input protocol LiveDesignCompound structures from the LiveReport New LiveReport column(s):- Ligand conformations- Relative energyConfGen(otherwise MacroModel)-ConfGen true%input%Alignment reference-reference File%input%-istruct reference.maeConfGen - number of conformers-max_num_conformers 10%input% and pose renaming Command line testingTest locally theLiveDesign KNIME model Upload asLiveDesign Model MacroModelConformational Search Lowest energy CredentialsConfiguration SDF Reader CASE SwitchData (Start) Table Viewer 3D coordinates Column Filter Boolean Input StringConfiguration Alignment IntegerConfiguration CASE SwitchData (End) ConfGen Alignment ChemistryExternal Tool This workflow is uploaded as Computational model when executing the Upload model to LiveDesign node. The KNIME workflow can then be run in LiveDesign on the LiveReport structures. The output column(s) will be added to the LiveReport. Changelog:20.4.1 - ConfGen branch Alignment on a reference specified in the admin page (file or corporate ID) Adapted to the energy column name change in 21-1 DisabledCompound structure input protocol LiveDesignCompound structures from the LiveReport New LiveReport column(s):- Ligand conformations- Relative energyConfGen(otherwise MacroModel)-ConfGen true%input%Alignment reference-reference File%input%-istruct reference.maeConfGen - number of conformers-max_num_conformers 10%input% and pose renaming Command line testingTest locally theLiveDesign KNIME model Upload asLiveDesign Model MacroModelConformational Search Lowest energy CredentialsConfiguration SDF Reader CASE SwitchData (Start) Table Viewer 3D coordinates Column Filter Boolean Input StringConfiguration Alignment IntegerConfiguration CASE SwitchData (End) ConfGen Alignment ChemistryExternal Tool

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Nodes

Low energy conformations consists of the following 79 nodes(s):

Plugins

Low energy conformations contains nodes provided by the following 7 plugin(s):