yannikipouros/hal-discovery: Metal-coordination mining pipeline for radical halogenases (v1.0)

This release contains the code used in the manuscript: Targeted Enzyme Discovery using Metal-Coordination Mining Authors: Ioannis Kipouros, Michelle Chang Nature, 2026 This version (v1.0) corresponds to the code used for the analyses reported in the manuscript. Repository contents: the Jupyter notebook for data processing and analysis presented in the manuscript a Stand-alone Python package for structural mining and motif identification Requirements: Python 3.9.6 with standard scientific libraries (numpy, pandas, matplotlib, etc.) Usage: Use the standalone package and notebook to reproduce key analyses and figures, and extend metal-coordination mining of radical halogenases and other metalloenzymes in other structural databases Notes: The results presented in the associated manuscript used the metal-coordination mining code presented here (data accessed in April 2025). Results may vary slightly depending on updates to external databases (InterPro, AlphaFold Protein Structure Database), as well as with user-defined changes of the default parameters. If you use this code in whole or in part, please cite the associated publication.