This workflow selects subsets of 100 molecules that are both highly active and diverse at the same time.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.1.0
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KNIME Base Chemistry Types & Nodes
KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME Chemistry Add-Ons
KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME Core
KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME Math Expression (JEP)
KNIME AG, Zurich, Switzerland
Version 4.1.0
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KNIME Optimization extension
KNIME AG, Zurich, Switzerland
Version 4.1.0
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