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Node Conformer cluster

Conformer cluster

Cluster conformers based on Cartesian or torsional RMSD.

[Requires: Maestro, ConfGen]

Conformer cluster: Cluster conformers based on Cartesian or torsional RMSD.[Requires: Maestro, ConfGen]1 ligandHeavy atoms3 clustersConformer clustersTorsional RMSDOption listHelpParameter flow variablescontroling theNumber of clustersParameter flow variablesCentroid Option in the nodeConformer clustersMolecule Reader(to MAE) Conformer Cluster Run Maestro Conformer Cluster ChemistryExternal Tool Table Viewer Java EditVariable (simple) Conformer Cluster Table Viewer Row Filter Ungroup MAE Extract Properties Run Maestro ConfGen Conformer cluster: Cluster conformers based on Cartesian or torsional RMSD.[Requires: Maestro, ConfGen]1 ligandHeavy atoms3 clustersConformer clustersTorsional RMSDOption listHelpParameter flow variablescontroling theNumber of clustersParameter flow variablesCentroid Option in the nodeConformer clustersMolecule Reader(to MAE) Conformer Cluster Run Maestro Conformer Cluster ChemistryExternal Tool Table Viewer Java EditVariable (simple) Conformer Cluster Table Viewer Row Filter Ungroup MAE Extract Properties Run Maestro ConfGen

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To use this workflow in KNIME, download it from the below URL and open it in KNIME:

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Created by: jcmozzic
Created at: 2015-01-15
On NodePit since: 2020-02-06
Last update: 2020-02-26
Created with KNIME version: v4.0.1
Tags: NodesMaestroConfGen

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