Update README.md
Browse files
README.md
CHANGED
|
@@ -44,6 +44,37 @@ The dataset contains:
|
|
| 44 |
- Ligand embeddings generated by **ChemBERTa**
|
| 45 |
- Binding affinity labels (e.g., Kd, Ki, IC50)
|
| 46 |
|
| 47 |
-
##
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 48 |
|
| 49 |
-
If you use this dataset, please cite:
|
|
|
|
| 44 |
- Ligand embeddings generated by **ChemBERTa**
|
| 45 |
- Binding affinity labels (e.g., Kd, Ki, IC50)
|
| 46 |
|
| 47 |
+
## Contributing
|
| 48 |
+
Thank you for your interest in contributing to HuggingLigand! We welcome contributions from the community to help improve protein-ligand binding affinity prediction.
|
| 49 |
+
|
| 50 |
+
By participating in this project, you agree to foster a respectful, inclusive, and collaborative environment. Be considerate in your interactions with others, and help us maintain a positive community.
|
| 51 |
+
|
| 52 |
+
For detailed guidelines on how to contribute — including setting up your development environment, reporting issues, and submitting pull requests — please refer to the CONTRIBUTING.md file.
|
| 53 |
+
|
| 54 |
+
## Links & Resources
|
| 55 |
+
* Project Repository: [HuggingLigand on GitLab](https://codebase.helmholtz.cloud/tud-rse-pojects-2025/group-11/-/tree/main?ref_type=heads)
|
| 56 |
+
|
| 57 |
+
* TestPyPI Sandbox: [huggingligand on TestPyPI](https://test.pypi.org/project/huggingligand/)
|
| 58 |
+
|
| 59 |
+
* Dataset on Zenodo sandbox publication: [huggingligand on Zenodo]()
|
| 60 |
+
|
| 61 |
+
* Dataset on Hugging Face Hub: [Hugging-Ligand-Embeddings](https://huggingface.co/datasets/RSE-Group11/Hugging-Ligand-embeddings)
|
| 62 |
+
|
| 63 |
+
* ChemBERTa Pretrained Model: [ChemBERTa](https://huggingface.co/seyonec/ChemBERTa-zinc-base-v1)
|
| 64 |
+
|
| 65 |
+
* ProtT5 Pretrained Model: [ProtT5-XL-UniRef50]()
|
| 66 |
+
|
| 67 |
+
* BindingDB Data Source: [BindingDB](https://doi.org/10.25504/FAIRsharing.3b36hk)
|
| 68 |
+
|
| 69 |
+
|
| 70 |
+
## License
|
| 71 |
+
|
| 72 |
+
This project is licensed under the terms of the MIT License.
|
| 73 |
+
It also makes use of third-party components, which are subject to their respective licenses:
|
| 74 |
+
|
| 75 |
+
* ProtT5: MIT License / Academic Free License v3.0
|
| 76 |
+
* ChemBERTa: MIT License
|
| 77 |
+
* BindingDB: Creative Commons Attribution 3.0 License
|
| 78 |
+
|
| 79 |
+
Please review the LICENSE file for full details.
|
| 80 |
|
|
|