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# 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"]
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