# 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"]