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Low energy conformation

Workflow

Low energy conformation
LiveDesignLigPrepMacroModel
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) MMod relative energy tooSame Corporate ID column!! Delete frozen Compound structure input protocol conformerLiveDesignCompound structures from the LiveReport New LiveReport column(s):- Ligand conformations- Relative energyConfGen(otherwise MacroModel)-ConfGen true%input%Alignment reference-reference File%input%-struct reference.maeConfGen - number of conformers-max_num_conformers 10%input% and pose renaming Title,relative energy Upload asLiveDesign Model MacroModelConformational Search Lowest energy CredentialsConfiguration SDF Reader 3D coordinates Column Filter Boolean Input StringConfiguration Alignment IntegerConfiguration CASE SwitchData (End) ConfGen Alignment Extract Properties CASE SwitchData (Start) 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) MMod relative energy tooSame Corporate ID column!! Delete frozen Compound structure input protocol conformerLiveDesignCompound structures from the LiveReport New LiveReport column(s):- Ligand conformations- Relative energyConfGen(otherwise MacroModel)-ConfGen true%input%Alignment reference-reference File%input%-struct reference.maeConfGen - number of conformers-max_num_conformers 10%input% and pose renaming Title,relative energy Upload asLiveDesign Model MacroModelConformational Search Lowest energy CredentialsConfiguration SDF Reader 3D coordinates Column Filter Boolean Input StringConfiguration Alignment IntegerConfiguration CASE SwitchData (End) ConfGen Alignment Extract Properties CASE SwitchData (Start)

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Nodes

Low energy conformation consists of the following 59 nodes(s):

Plugins

Low energy conformation contains nodes provided by the following 6 plugin(s):