Diversity Picker

Manipulator

The node finds the most diverse molecules either by (default) looking for the furthest apart molecules (1-Tanimotoscore), which is deterministic depending on the order of the input, or by first clustering and choosing the most diverse molecules of each cluster, which is non-deterministic(multiple runs different results). For this it uses the fingerprints.

Input Ports

  1. Type: Data
    Table containing the input molecules.

Output Ports

  1. Type: Data
    Table containing the most diverse molecules. Number for output molecules is set by the user.

Extension

This node is part of the extension

LigandScout Extensions for the KNIME Workbench

v1.5.5

Short Link

Drag node into KNIME Analytics Platform