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 Training 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 4.2.0 Note: Not all extensions may be displayed.
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