Metadata-Version: 2.4
Name: intermap
Version: 1.0.4
Summary: Accelerated Detection of Interaction  Fingerprints on Large-Scale Molecular Ensembles
Home-page: https://delta-research-team.github.io/intermap/
Author: Roy González Alemán
Author-email: roy.gonzalez.aleman@gmail.com
License: MIT
Project-URL: Documentation, https://delta-research-team.github.io/intermap/
Project-URL: Source, https://github.com/Delta-Research-Team/intermap
Project-URL: Tracker, https://github.com/Delta-Research-Team/intermap/issues
Platform: any
Classifier: Development Status :: 4 - Beta
Classifier: Programming Language :: Python
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
License-File: LICENSE.txt
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Dynamic: license-file

# InterMap

> Accelerated Detection of Interaction Fingerprints on Large-Scale Molecular Ensembles

Welcome the official repository for the InterMap project, which aims to provide an efficient 
framework for detecting interaction fingerprints in large-scale molecular ensembles (e.g., Molecular Dynamics).

An interaction fingerprint (IFP) is essentially a binary vector where each bit represents a specific type of
interaction (such as hydrogen bonds, hydrophobic contacts, ionic interactions, π-π stacking, etc.) between particular
atoms or residues in two atomic selections. A bit is set to 1 if the interaction is present and 0 if it is absent,
based on predefined geometric and chemical criteria.

## Documentation

All documentation, including installation instructions, usage guides, and visualization options for the results, can be
found at the online [InterMap Documentation](https://Delta-Research-Team.github.io/intermap/).

## Contact

For any questions, suggestions, or contributions, feel free to reach us via the issue tracker in this same GitHub repository.

## Citing

If you use InterMap in your research or projects, please consider recognizing [the authors](AUTHORS.md). Academic
citations help us demonstrate the impact of our research and secure funding to continue developing and improving
InterMap.

```bibtex
Soon available... (we are under academic review process)
```

## License

This project is released under the [MIT License](LICENSE.txt).

## Note

This project has been set up using [PyScaffold] 4.5 and the [dsproject extension] 0.7.2.

[PyScaffold]: https://pyscaffold.org/

[dsproject extension]: https://github.com/pyscaffold/pyscaffoldext-dsproject
