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
This is a companion discussion topic for the original entry at https://kni.me/w/tGfhfWRiHL6YdlZk