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.
Used extensions & nodes
Created with KNIME Analytics Platform version 4.5.2
By using or downloading the workflow, you agree to our terms and conditions.
Discussions are currently not available, please try again later.