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
Training sets were collected from ChEMBLdb. Each set corresponds to a publication in which lipophilicity was determined experimentally
To use this workflow in KNIME, download it from the below URL and open it in KNIME:Download Workflow
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