| # Use official Rosetta as base image | |
| FROM rosettacommons/rosetta:latest | |
| # Install system dependencies | |
| RUN apt-get update && apt-get install -y \ | |
| build-essential \ | |
| wget \ | |
| && rm -rf /var/lib/apt/lists/* | |
| # Set up working directory | |
| WORKDIR /app | |
| # Copy Aggrescan3D package | |
| COPY aggrescan3d /app/aggrescan3d | |
| # Install Aggrescan3D and its dependencies | |
| RUN pip install --no-cache-dir /app/aggrescan3d | |
| # Default command | |
| CMD ["/bin/bash"] | |