README.md

![header ](imgs/of_banner.png)
_Figure: Comparison of OpenFold and AlphaFold2 predictions to the experimental structure of PDB 7KDX, chain B._


# OpenFold

A faithful but trainable PyTorch reproduction of DeepMind's 
[AlphaFold 2](https://github.com/deepmind/alphafold).

# Documentation
See our new home for docs at [openfold.readthedocs.io](https://openfold.readthedocs.io/en/latest/), with instructions for installation and model inference/training.

## Copyright Notice

While AlphaFold's and, by extension, OpenFold's source code is licensed under
the permissive Apache Licence, Version 2.0, DeepMind's pretrained parameters 
fall under the CC BY 4.0 license, a copy of which is downloaded to 
`openfold/resources/params` by the installation script. Note that the latter
replaces the original, more restrictive CC BY-NC 4.0 license as of January 2022.

## Contributing

If you encounter problems using OpenFold, feel free to create an issue! We also
welcome pull requests from the community.

## Citing this Work

Please cite our paper:

```bibtex
@article {Ahdritz2022.11.20.517210,
	author = {Ahdritz, Gustaf and Bouatta, Nazim and Floristean, Christina and Kadyan, Sachin and Xia, Qinghui and Gerecke, William and O{\textquoteright}Donnell, Timothy J and Berenberg, Daniel and Fisk, Ian and Zanichelli, Niccolò and Zhang, Bo and Nowaczynski, Arkadiusz and Wang, Bei and Stepniewska-Dziubinska, Marta M and Zhang, Shang and Ojewole, Adegoke and Guney, Murat Efe and Biderman, Stella and Watkins, Andrew M and Ra, Stephen and Lorenzo, Pablo Ribalta and Nivon, Lucas and Weitzner, Brian and Ban, Yih-En Andrew and Sorger, Peter K and Mostaque, Emad and Zhang, Zhao and Bonneau, Richard and AlQuraishi, Mohammed},
	title = {{O}pen{F}old: {R}etraining {A}lpha{F}old2 yields new insights into its learning mechanisms and capacity for generalization},
	elocation-id = {2022.11.20.517210},
	year = {2022},
	doi = {10.1101/2022.11.20.517210},
	publisher = {Cold Spring Harbor Laboratory},
	URL = {https://www.biorxiv.org/content/10.1101/2022.11.20.517210},
	eprint = {https://www.biorxiv.org/content/early/2022/11/22/2022.11.20.517210.full.pdf},
	journal = {bioRxiv}
}
```
If you use OpenProteinSet, please also cite:

```bibtex
@misc{ahdritz2023openproteinset,
      title={{O}pen{P}rotein{S}et: {T}raining data for structural biology at scale}, 
      author={Gustaf Ahdritz and Nazim Bouatta and Sachin Kadyan and Lukas Jarosch and Daniel Berenberg and Ian Fisk and Andrew M. Watkins and Stephen Ra and Richard Bonneau and Mohammed AlQuraishi},
      year={2023},
      eprint={2308.05326},
      archivePrefix={arXiv},
      primaryClass={q-bio.BM}
}
```
Any work that cites OpenFold should also cite [AlphaFold](https://www.nature.com/articles/s41586-021-03819-2) and [AlphaFold-Multimer](https://www.biorxiv.org/content/10.1101/2021.10.04.463034v1) if applicable.