Installation

System Requirements and Prerequesites

The model weights and repository will take about 1G of space on your system.

Installation Guide

The recommended way to install RosettaMPNN is via uv, however installation via a miniforge environment is available as well. See the dropdowns below for step-by-step instructions.

1. Clone and enter the repository:

   git clone git@github.com:woodsh17/RosettaMPNN.git
   cd RosettaMPNN
   

2. Download the model weights - including the weights for HyperMPNN:

   bash get_model_params.sh model_params
   

   For more information on model weights see the documentation page on model weights

Installation using uv

3. If you do not have uv installed, run:

   curl -LsSf https://astral.sh/uv/install.sh | sh
   

   1. (Optional) Create an alias (if necessary) to call uv without giving the full path: When uv is installed on your system it will specify the path that it is installed to. Use that path to make the alias.

      alias uv=/path/to/installation/of/uv
      

      You can add this path to your bash.rc or .zshrc to have the alias automatically set when you use your terminal.

4. Create a virutal environment using Python 3.11 and activate it

   uv venv rosettampnn_venv --python 3.11
   source rosettampnn_venv/bin/activate
   

   You will need to activate this environment whenever you run RosettaMPNN

5. Install the dependencies:

   • If CUDA is available:

     uv pip install -e .[cuda]
     

   • If CUDA is not available:

     uv pip install -e .
     

6. Add RosettaMPNN to your PYTHONPATH:

   export PYTHONPATH=/path/to/RosettaMPNN:$PYTHONPATH
   

   If you do not complete this step you will likely see a ModuleNotFoundError: No module named 'openfold' error.

Iinstallation using miniforge

3. Create a conda environment and activate it:

   conda create -n rosettampnn_env python=3.11
   conda activate rosettampnn_env
   

   You will need to activate this environment whenever you run RosettaMPNN

4. Install the dependencies:

   • If CUDA is available:

     pip install -r requirements.txt
     pip install -e .
     

   • If CUDA is not availiable:

     pip install -r requirementts_no_nvidia_cuda.txt
     

5. (Optional but recommended) Add RosettaMPNN to your PYTHONPATH:

   export PYTHONPATH=/PATH/TO/RosettaMPNN:$PYTHONPATH