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Database analysis 1-2

Database Analysis

Assess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database. List the three most similar compounds for each compound in the database.

[Requires: Canvas]

Database Analysis: Assess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database. List the three most similar compounds for each compound in the database.[Requires: Canvas]3 most similar fragments for each fragment. The similarity and the compound name also reportedTanimoto metric%file%Structure file400 compounds%file%DistributionDistribution of the distances to the nearest neighbor of each database molecule GUINumber of bins Canvas FingerprintGeneration GeneratePairwise Matrix Convert Matrixto Table N most similarcompounds Table Viewer Similarity Matrix(from Molecules) CSV Writer Molecule Reader(to MAE) Table Viewer Histogram Chart(JFreeChart) Nearest neighbor Binning Unpivoting Database Analysis: Assess the coverage of a database from the distribution of the distance to the nearest neighbor of each molecule in the database. List the three most similar compounds for each compound in the database.[Requires: Canvas]3 most similar fragments for each fragment. The similarity and the compound name also reportedTanimoto metric%file%Structure file400 compounds%file%DistributionDistribution of the distances to the nearest neighbor of each database molecule GUINumber of bins Canvas FingerprintGeneration GeneratePairwise Matrix Convert Matrixto Table N most similarcompounds Table Viewer Similarity Matrix(from Molecules) CSV Writer Molecule Reader(to MAE) Table Viewer Histogram Chart(JFreeChart) Nearest neighbor Binning Unpivoting

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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: 2020-02-17
Last update: 2020-02-26
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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