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Similarity 1-2

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]By similaritySimilarity > 0.1Radial - TanimotoSet of structures to screen%file%Query and most simlar compounds Radial - tanimotoStructure fileto screen%file%Structure file10 query molecules %file%Similarity of the screened compounds with each query structureSketch the queryThe Marvin node is available for freeon the KNIME update site%file%HitsMaximum similarityNeighbors,similaritySimilarityMaximum similarityQuery molecules and the nearest neighborHits and the most similar query moleculeSimilarity > 0.1Compound names%file%Sorter Row Filter Similarity Matrix(from Molecules) Molecule Reader(to MAE) Table Viewer Unique Title Check Similarity Matrix(from Molecules) Molecule Reader(to MAE) Molecule Reader(to MAE) Table Viewer MISSINGMarvinSketch CSV Writer Column Rename GroupBy Sorter Sorter GroupBy Table Viewer Table Viewer Row Filter Structuresand query Unpivoting RowID CSV Writer Similarity Search: Find the most similar compounds to a sketched molecule in a database. Screen the same database against several query structures.[Requires: Canvas]By similaritySimilarity > 0.1Radial - TanimotoSet of structures to screen%file%Query and most simlar compounds Radial - tanimotoStructure fileto screen%file%Structure file10 query molecules %file%Similarity of the screened compounds with each query structureSketch the queryThe Marvin node is available for freeon the KNIME update site%file%HitsMaximum similarityNeighbors,similaritySimilarityMaximum similarityQuery molecules and the nearest neighborHits and the most similar query moleculeSimilarity > 0.1Compound names%file%Sorter Row Filter Similarity Matrix(from Molecules) Molecule Reader(to MAE) Table Viewer Unique Title Check Similarity Matrix(from Molecules) Molecule Reader(to MAE) Molecule Reader(to MAE) Table Viewer MISSINGMarvinSketch CSV Writer Column Rename GroupBy Sorter Sorter GroupBy Table Viewer Table Viewer Row Filter Structuresand query Unpivoting RowID CSV Writer

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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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On NodePit since: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.1.3
Tags: CheminformaticsCanvas

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