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Database analysis 1

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]Tanimoto metricText fileDistributionDistribution of the distances to the nearest neighbor of each database molecule GUINumber of bins Structure file400 compounds%file%Similarity Matrix(from Molecules) CSV Writer Table Viewer Histogram Chart(JFreeChart) Nearest neighbor Binning Unpivoting Molecule Reader(to MAE) 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]Tanimoto metricText fileDistributionDistribution of the distances to the nearest neighbor of each database molecule GUINumber of bins Structure file400 compounds%file%Similarity Matrix(from Molecules) CSV Writer Table Viewer Histogram Chart(JFreeChart) Nearest neighbor Binning Unpivoting 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:

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On NodePit since: 2020-08-12
Last update: 2024-11-18
Created with KNIME version: v4.1.0
Tags: CheminformaticsCanvas

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