Welcome to the haddock-restraints guide

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haddock-restraints is a command-line tool that helps you to generate restraints for the HADDOCK docking software.

The generation of restraints is a crucial step in the preparation of a docking experiment. The restraints define the spatial constraints that guide the docking software in the search for the best conformation of the complex.

HADDOCK uses a .tbl format to define the restraints. If you are using the web service, these are defined automatically via the web interface. However, if you are running HADDOCK locally, you need to provide these restraints yourself.

This is where haddock-restraints comes in. It helps you to generate the restraints in the .tbl format, based on the input structures you provide.

See the INSTALLATION section to get started and proceed to the USAGE section to learn how to use the tool.

Getting help

If you encounter any issues or have any questions, please open an issue on the GitHub repository, contact us at bonvinlab.support@uu.nl or join the BioExcel forum and post your question there.