Metadata-Version: 2.1
Name: aidsorb
Version: 0.0.0
Summary: Python package for processing molecular point clouds.
Author-email: "Antonios P. Sarikas" <antonios.sarikas@gmail.com>
License: GPL-3.0-only
Project-URL: Homepage, https://github.com/adosar/aidsorb
Project-URL: Issues, https://github.com/adosar/aidsorb/issues
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: POSIX :: Linux
Requires-Python: >=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: ase>=3.22.1
Requires-Dist: fire>=0.5.0
Requires-Dist: plotly>=5.19.0
Requires-Dist: tqdm>=4.66.2
Requires-Dist: pandas>=2.2.0
Requires-Dist: scipy>=1.12.0
Requires-Dist: lightning>=2.2.1
Requires-Dist: jsonargparse[signatures]>=4.27.7
Requires-Dist: numpy<=1.26.4

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**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**

<p align="center">
  <img alt="IRMOF-1" src="https://raw.githubusercontent.com/adosar/aidsorb/master/docs/source/images/IRMOF-1.gif" width="25%"/>
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## ⚙️  Installation
> [!IMPORTANT] 
> It is strongly recommended to **perform the installation inside a virtual environment**.

Assuming an activated virtual environment:
```bash
pip install aidsorb
```

## 🚀 Usage
> [!NOTE] 
> Refer to the 📚 Documentation for more information.
> It will be available soon.

Here is a summary of what you can do from the command line:

1. Visualize a molecular point cloud:
	```bash
	aidsorb visualize path/to/structure
	```

2.  Create and prepare point clouds:
	```bash
	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.
	
3. Train and test a model:
	```bash
	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](https://github.com/adosar/aidsorb/issues) for:

* 🐛 Reporting bugs
* 🌟 Suggesting new features
* 📚 Improving documentation
* 🎨 Adding your example to the Gallery

We appreciate your efforts to submit well-documented 🔃 [pull
requests](https://github.com/adosar/aidsorb/pulls) 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](https://spdx.org/licenses/GPL-3.0-only.html).
