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.


This is a companion discussion topic for the original entry at https://kni.me/w/7ZU0LSdcrwtYWAhI