Metadata-Version: 2.4
Name: ms_contactmap
Version: 0.1.0
Summary: MolSuite Interaction Profiler 
Author: Mario S. Valdés-Tresanco, Mario E. Valdés-Tresanco, Ernesto Moreno, Pedro A. Valiente
License-Expression: MIT
Project-URL: Homepage, https://github.com/MolSuite/ms_contactmap
Project-URL: Issues, https://github.com/MolSuite/ms_contactmap/issues
Keywords: protein-ligand,interactions,contact-map,molsuite,structural-biology
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.12
Classifier: Operating System :: OS Independent
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Requires-Python: >=3.12
Description-Content-Type: text/markdown
License-File: LICENSE
Requires-Dist: PySide6>=6.10
Requires-Dist: rdkit>=2025.3
Requires-Dist: numpy>=2.0
Requires-Dist: scipy>=1.15
Requires-Dist: biopython>=1.86
Dynamic: license-file

# ms_contactmap

MolSuite Contact Map: computes protein–ligand contact maps and renders
2D interaction diagrams.

Part of the [MolSuite](https://molsuite.github.io/) stack.

## Install

```bash
pip install git+https://github.com/MolSuite/ms_contactmap
```

## Usage

```bash
ms_contactmap --help
ms_contactmap complex.pdb --ligand LIG --smiles "CCO" --json contacts.json
```

Reference structures and ligand catalogs in `data/` are development and test
fixtures; the installed package does not depend on them.

## License

MIT — see [LICENSE](LICENSE).
