rdkitugm2023_hackathon
code from RDKitUGM Hackathon
Overview
Python knime node for cheminformatics tasks
Requirement
Please see ./python_knime_node/knime5_node_dev.yml Don't use newest version of RDKit! (at 202309)
Usage
Modify knime.ini in your knime folder and config.yml in this repo.
Features
Knime node for cheminformatics tasks
- Enumerate tautomer
- Enumerate stereoisomer
Reference
- https://docs.knime.com/latest/pure_python_node_extensions_guide/#introduction
- https://github.com/greglandrum/python_knime_nodes/tree/main/basic/tutorial_extension
Author
Issue
Wedge bond of Enumerated stereoisomers not shown evenif the stereochemistry is enumereted.