MDInteract

Analyze biomolecular structures using the popular Pandas data analysis toolkit.

Using MDInteract you can:

• Directly analyze atomic structure data in popular file formats with full support for Molecular Dynamics trajectory format with the help of MDTraj.
• Query and analyze structures data using the powerful Pandas query syntax and data analysis methods.
• Analyze specific interaction types such as charged interactions, hydrogen bonding, water bridging, halogen interactions and hydrophobic effects among others.
• Calculate many geometric parameters (distance, angles, RMSD, vectors etc.)

Try before you install

Get a feel of the basic functionality of MDInteract by running interactive demonstration Jupyter notebooks right in your browser. Just click the "launch binder" button, no registration required!

Installation

Install the stable release directly from the Python Package Index (PyPI)

pip install mdinteract

Or, clone or download the cutting edge MDInteract repository and install using pip:

pip install MDInteract/