Quickstart with NotebookΒΆ

To help you get started with NetMD, we provide a Jupyter Notebook that covers the following steps:

  • Data preparation

  • Embedding generation

  • Analysis of molecular dynamics (MD) trajectories

This notebook is designed to be an accessible starting point for experimenting with NetMD. It is fully editable, so you can adapt it to your own MD datasets and research questions.

You can find the example notebook in the tutorial/ folder of the NetMD's GitHub page.