Python package for deep learning on molecular point clouds.
Project description
AIdsorb is a Python package for deep learning on molecular point clouds.
This package aims to provide a simple, easy-to-use and reproduce interface for:
-
📥 Creating molecular point clouds
-
🤖 Training DL algorithms on molecular point clouds
⚙️ Installation
[!IMPORTANT] It is strongly recommended to perform the installation inside a virtual environment.
Assuming an activated virtual environment:
pip install aidsorb
🚀 Usage
[!NOTE] Refer to the 📚 Documentation for more information.
Here is a summary of what you can do from the command line:
-
Visualize a molecular point cloud:
aidsorb visualize path/to/structure
-
Create and prepare point clouds:
aidsorb create path/to/inp path/to/out # Create point clouds aidsorb prepare path/to/out # Split point clouds to train, val and test
where
path/to/inp
is a directory containing molecular structures. -
Train and test a model:
aidsorb-lit fit --config=path/to/config.yaml aidsorb-lit test --config=path/to/config.yaml --ckpt_path=path/to/ckpt
💡 Contributing
🙌 We welcome contributions from the community to help improve and expand this project!
You can start by 🛠️ opening an issue for:
- 🐛 Reporting bugs
- 🌟 Suggesting new features
- 📚 Improving documentation
- 🎨 Adding your example to the Gallery
We appreciate your efforts to submit well-documented 🔃 pull requests and participate in discussions.
💪 Together, we can make this project even better!
📑 Citing
If you use AIdsorb in your research, please consider citing the following work:
Currently, not available.
⚖️ License
AIdosrb is released under the GNU General Public License v3.0 only.
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