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Low energy conformers and PMI

Generates low energy conformers Genrerates PMI info Outputs data Input Data SDF InputGenerate 50conformationsNode 5Node 6Output conformers and PMI as sdfNode 16Node 17Node 18Output conformers and PMI as csvSelects low energyconformerSMILES inputNode 25Sort by cmp number then low energyNode 30Node 31Adds a sequential number to each row SDF Reader RDKit AddConformers RDKit Add Hs RDKit OptimizeGeometry CSV Writer(deprecated) Align to InertialPrincipal Axes Principal Moment of Intertia(PMI)-Derived Properties PMI TriangleScatter Plot SDF Writer RDKit RMSD Filter File Reader Molecule Type Cast Sorter RDKit Salt Stripper RDKit From Molecule Counter Generation Generates low energy conformers Genrerates PMI info Outputs data Input Data SDF InputGenerate 50conformationsNode 5Node 6Output conformers and PMI as sdfNode 16Node 17Node 18Output conformers and PMI as csvSelects low energyconformerSMILES inputNode 25Sort by cmp number then low energyNode 30Node 31Adds a sequential number to each row SDF Reader RDKit AddConformers RDKit Add Hs RDKit OptimizeGeometry CSV Writer(deprecated) Align to InertialPrincipal Axes Principal Moment of Intertia(PMI)-Derived Properties PMI TriangleScatter Plot SDF Writer RDKit RMSD Filter File Reader Molecule Type Cast Sorter RDKit Salt Stripper RDKit From Molecule Counter Generation

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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: James
Created at: 2022-01-24
On NodePit since: 2022-11-05
Last update: 2024-04-19
Created with KNIME version: v4.5.1

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