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.
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
- Go to item
Legal
By using or downloading the workflow, you agree to our terms and conditions.