Automated molecular binding site exploration with Moldrug algorithm (SI)

Supporting informaiton for the paper Automated molecular binding site exploration with Moldrug algorithm Here are uploaded all files, instructions and data to reproduce the results (including images and analysis) of the paper. Installation of the environment conda create -n moldrug-paper python="3.9" ipykernel ipython ipywidgets -y conda activate moldrug-paper pip install moldrug pip install -r https://raw.githubusercontent.com/ale94mleon/moldrug/refs/heads/main/streamlit/requirements.txt Repo structure 6lu7: It has both moldrug campaigns: configuration files and results. figures-and-analysis: All the IPython-Notebooks to reproduce the images and analysis full-data: A CSV (separated by ";") with all the data for the final population of generations 20; 45; 85; 100 (final populaiton of each stage). mappers: JSON files with that map names internally used and moldrug IDX.