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Macrocycle sampling, alignment and strain energy

Macrocycle sampling, alignment on reference and strain energy
Compound structure input protocolPropertiesNew LiveReport column(s) Relative energy 2 macrocycles Cyclic peptide#atoms Fast Mobile Energy Each structureTitleTitle RemoveduplicateligandsCorporate ID Create the test reference strcuture%input%Alignment reference ASL Upload asLiveDesign Model Extract Properties Column Filter Math Formula LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Prime MacrocycleSampling Run Maestro RMSD GroupBy Sorter Extract Properties Loop End Chunk Loop Start Group MAE Extract Properties Ungroup MAE Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Run Maestro Molecule Reader(to MAE) Maximum CommonSubstructure Search Concatenate Column Renamer String Manipulation GroupBy Sorter Table Rowto Variable Compound structure input protocolPropertiesNew LiveReport column(s) Relative energy 2 macrocycles Cyclic peptide#atoms Fast Mobile Energy Each structureTitleTitle RemoveduplicateligandsCorporate ID Create the test reference strcuture%input%Alignment reference ASL Upload asLiveDesign Model Extract Properties Column Filter Math Formula LiveDesignConnection Get PDB Protein PreparationWorkflow Split by Structure Row Splitter Extract Properties Prime MacrocycleSampling Run Maestro RMSD GroupBy Sorter Extract Properties Loop End Chunk Loop Start Group MAE Extract Properties Ungroup MAE Column Renamer LiveDesign Input GroupBy Column Renamer LigPrep MAE-to-SD Run Maestro Molecule Reader(to MAE) Maximum CommonSubstructure Search Concatenate Column Renamer String Manipulation GroupBy Sorter Table Rowto Variable

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Created by: jcmozzic
Created at: 2020-01-31
On NodePit since: 2024-07-18
Last update: 2024-12-17
Created with KNIME version: v5.2.1
Tags: LiveDesignLigPrepSchrodingerPrime

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