01_Chemistry_basics
This workflow demonstrates basic cheminformatics functionality within KNIME Analytics Platform:
Reading and writing various chemistry data formats; canonalization of chemical structures; duplicate filtering; descriptor calculation; interactive filtering on multiple properties.
Data sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally.
Workflow
01_Chemistry_basics
Used extensions & nodes
Created with KNIME Analytics Platform version 5.2.5
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KNIME AG, Zurich, Switzerland
Version 5.2.1
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KNIME AG, Zurich, Switzerland
Version 5.2.1
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KNIME AG, Zurich, Switzerland
Version 5.2.0
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Novartis
Version 4.9.1
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