Metadata-Version: 2.4
Name: MHCXGraph
Version: 0.1.0
Summary: A python package for graph-based detection of structurally similar surface regions in protein complexes, with a focus on peptide-MHC (pMHC) systems involved in T cell receptor (TCR) recognition.
Author: Rocio R. Maidana, João V. S. Guerra
Author-email: "Carlos D. M. S. Simões " <carlos.simoes@lnbio.cnpem.br>, "Helder V. Ribeiro-Filho" <helder.ribeiro@lnbio.cnpem.br>
Maintainer-email: "Carlos D. M. S. Simões " <carlos.simoes@lnbio.cnpem.br>
License-Expression: AGPL-3.0-or-later
Project-URL: homepage, https://github.com/cnpem/MHCXGraph/
Project-URL: documentation, https://cnpem.github.io/MHCXGraph/
Project-URL: issues, https://github.com/cnpem/MHCXGraph/issues
Keywords: bioinformatics,structural biology,protein complexes,peptide-MHC,T cell receptor,graph-based analysis,cross-reactivity
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Programming Language :: Python :: 3.13
Classifier: Programming Language :: Python :: 3.14
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Operating System :: Microsoft :: Windows
Classifier: Operating System :: Unix
Classifier: Operating System :: MacOS
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: <4.0,>=3.11
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: biopython>=1.86
Requires-Dist: gemmi>=0.7.4
Requires-Dist: matplotlib>=3.10.8
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Dynamic: license-file

# Structural Similarity Detection in pMHC Complexes (MHCXGraph)

A python package for graph-based detection of structurally similar surface regions in protein complexes, with a focus on peptide–MHC (pMHC) systems involved in T cell receptor (TCR) recognition.

The methodology supports the investigation of TCR cross-reactivity by identifying conserved surface patterns that may be recognized by the same TCR across different pMHC structures.

See also:

- [Documentation](https://cnpem.github.io/MHCXGraph/)
- [GitHub repository](https://github.com/cnpem/MHCXGraph)

## Installation

To install the latest release on
[PyPI](https://pypi.org/project/MHCXGraph), run:

```bash
pip install MHCXGraph
```

Or to install the latest developmental version, run:

```bash
git clone https://github.com/cnpem/MHCXGraph.git
pip install -e MHCXGraph
```

## Citation

- (manuscript in preparation)

## License

The software is licensed under the terms of the GNU Affero General Public License 3 (AGPL3) and is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Affero General Public License for more details.
 

## TODO

Adicionar um botão para travar a rotação de todas as proteínas
