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.

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. Academic citations help us demonstrate the impact of our research and secure funding to continue developing and improving InterMap.

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

License

This project is released under the MIT License.

Note

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