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Implementation of a protein complex analysis and interface design pipeline

  • Main code for analysis and design: interface.ipynb
  • Slides can be found in Presentaion.pdf

Requierements

You need to have a pyrosetta wheel file available.
https://graylab.jhu.edu/download/PyRosetta4/archive/release/

Setup

Install dependencies using uv.

  1. Install uv
# Install uv
curl -LsSf https://astral.sh/uv/install.sh | sh
  1. Edit the pyrosetta wheel path in pyproject.toml
  2. Install dependencies
# Setup venv
uv sync

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