For developers

Execute (and customize as desired) notebooks to prepare paper-ready result plots

jupyter notebook notebooks/posebusters_astex_inference_results_plotting.ipynb
jupyter notebook notebooks/posebusters_pocket_only_inference_results_plotting.ipynb
jupyter notebook notebooks/dockgen_inference_results_plotting.ipynb
jupyter notebook notebooks/casp15_inference_results_plotting.ipynb

</details>

For developers

Dependency management

We use mamba to manage the project’s underlying dependencies. Notably, to update the dependencies listed in a particular environments/*_environment.yml file:

mamba env export > env.yaml # e.g., run this after installing new dependencies locally within a given `conda` environment
diff environments/multicom_ligand_environment.yaml env.yaml # note the differences and copy accepted changes back into e.g., `environments/multicom_ligand_environment.yaml`
rm env.yaml # clean up temporary environment file

Code formatting

We use pre-commit to automatically format the project’s code. To set up pre-commit (one time only) for automatic code linting and formatting upon each execution of git commit:

pre-commit install

To manually reformat all files in the project as desired: