warhead_finder

Automated, SMARTS-based lookup of heterocycles.

Contents

• warhead_finder.ipynb: Jupyter Notebook with core use case
• warhead_finder.py: helper functions
• CovalentInDB2_data.xlsx: static copy of bioactivity and covalent labeling data from the CovalentInDB2.0 database (https://cadd.zju.edu.cn/cidb/)