Welcome to the HADDOCK3-Beta version.

The main branch represents the latest state of HADDOCK v3. Currently, stable beta version.

HADDOCK3

1. Installation

To install HADDOCK3 follow the instructions in the INSTALL file.

2. Documentation

HADDOCK3-beta documentation is hosted online at https://www.bonvinlab.org/haddock3/. The documentation is rendered and update at every commit to the main branch. So, you will always find the latest version in the link above.

If you want to compile the HADDOCK3 documentation pages locally (offline), install HADDOCK3 and activate the haddock3 python environment as explained in the installation instructions. Then, in your terminal window, run:

tox -e docs

Ignore any warning messages. After, use your favorite browser to open the file haddock3-docs/index.html. This will open a local webpage with the complete HADDOCK3 documentation. Exactly the same you will find online. Navigate around, enjoy, and contribute.

3. Examples

3.1. Basic scoring of an ensemble of 5 structures:

In the examples/ folder you find several examples for you to test and learn HADDOCK3. Additional information is in the documentation pages.

cd examples/scoring/
haddock3 emscoring-test.cfg

4. Contribute

If you want to contribute to HADDOCK3's development, read the CONTRIBUTING file for instructions.

5. Keep in contact and support us

HADDOCK3 is an academic project supported by various grants, including the EU BioExcel Center of Excellence for Computational Biomolecular Research. HADDOCK3 is fully open-source and free to download. If you clone this repository and use HADDOCK3 for your research, please support us by signing this Google form if you have not yet done so. This will allow us contact you when needed for HADDOCK3-related issues, and also provide us a mean to demonstrate impact when reporting for grants.