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Similarity 1

Similarity Search

Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures.

[Requires: Canvas]

Similarity Search: Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures.[Requires: Canvas]TitleSketch the queryThe Marvin node is available for freeon the KNIME update siteSimilarity > 0.12D rendererQuery and most simlar compoundsSort by similaritySimilarityTemplate is the top rowRadial - TanimotoMerge scores with moleculesText fileHitsSet of structures to screen%file%Unique Title Check Extract Properties MarvinSketch Row Filter MAE-to-Smiles Table Viewer Sorter Column Rename Concatenate Similarity Matrix(from Molecules) Lookup andAdd Columns CSV Writer Molecule Reader(to MAE) Similarity Search: Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures.[Requires: Canvas]TitleSketch the queryThe Marvin node is available for freeon the KNIME update siteSimilarity > 0.12D rendererQuery and most simlar compoundsSort by similaritySimilarityTemplate is the top rowRadial - TanimotoMerge scores with moleculesText fileHitsSet of structures to screen%file%Unique Title Check Extract Properties MarvinSketch Row Filter MAE-to-Smiles Table Viewer Sorter Column Rename Concatenate Similarity Matrix(from Molecules) Lookup andAdd Columns CSV Writer Molecule Reader(to MAE)

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

Download Workflow
On NodePit since: 2023-08-19
Last update: 2024-12-17
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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