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Diversity

Select Diverse Molecules

Pick diverse molecules from a library and inspect the structures.

[Requires: Canvas]

Select Diverse Molecules: Pick diverse molecules from a library and inspect the structures. [Requires: Canvas]Molprint2DTanimotoStructure file1000+ compounds%file%Inspect diverse selection%file%Canvas 2D renderer used automatically20 diverse molecules using maxsumAdd structureCanvas FingerprintGeneration GeneratePairwise Matrix Molecule Reader(to MAE) Table Viewer CSV Writer MAE-to-Smiles Dissimilarity Selection(from Matrix) Joiner Select Diverse Molecules: Pick diverse molecules from a library and inspect the structures. [Requires: Canvas]Molprint2DTanimotoStructure file1000+ compounds%file%Inspect diverse selection%file%Canvas 2D renderer used automatically20 diverse molecules using maxsumAdd structureCanvas FingerprintGeneration GeneratePairwise Matrix Molecule Reader(to MAE) Table Viewer CSV Writer MAE-to-Smiles Dissimilarity Selection(from Matrix) Joiner

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Download

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

Download Workflow
On NodePit since: 2020-08-12
Last update: 2024-04-16
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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