Installation

Prerequisites

  • CUDA-compatible GPU (recommended)

  • Conda package manager

Installation Steps

  1. Create a new conda environment:

conda create -n spurs python=3.7 pip
conda activate spurs

  1. Install SPURS and its dependencies:

pip install -e .
pip install torch==1.12.0+cu113 torchvision==0.13.0+cu113 torchaudio==0.12.0 --extra-index-url https://download.pytorch.org/whl/cu113

Verification

To verify your installation, you can run a simple test:

from spurs.inference import get_SPURS, parse_pdb
model, cfg = get_SPURS_from_hub()