IDPEnsembleTools

IDPEnsembleTools: An Open-Source Library for Analysis of Conformational Ensembles of Disordered Proteins

IDPEnsembleTools is a Python package designed to facilitate the loading, analysis, and comparison of multiple conformational ensembles of intrinsically disordered proteins (IDPs).

It supports various input formats such as .pdb, .xtc, and .dcd, and enables users to extract both global and local structural features, perform dimensionality reduction, and compute similarity scores between ensembles.

🔧 Features

With IDPEnsembleTools, you can:

• Extract global features of structural ensembles:

  • Radius of gyration (Rg)
  • Asphericity
  • Prolateness
  • End-to-end distance

• Extract local features:

  • Interatomic distances
  • Phi–psi angles
  • Alpha-helix content

• Perform dimensionality reduction on ensemble features:

  • PCA
  • UMAP
  • t-SNE

• Compare structural ensembles using:

  • Jensen-Shannon (JS) divergence
  • Visualize similarity matrices

📦 Installation

Using pip

Install the latest release from PyPI:

pip install idpet

📄 License

This project is licensed under the MIT License.