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FROM python:3.10-slim
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WORKDIR /app
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# System libs needed by RDKit/matplotlib
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RUN apt-get update && apt-get install -y --no-install-recommends \
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libxrender1 libxext6 libglib2.0-0 \
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&& rm -rf /var/lib/apt/lists/*
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# Step 1: CPU-only torch (smaller, ~200MB vs 2.4GB for CUDA)
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RUN pip install --no-cache-dir \
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--extra-index-url https://download.pytorch.org/whl/cpu \
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torch==2.4.0+cpu
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# Step 2: PyG + everything else
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RUN pip install --no-cache-dir \
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torch_geometric==2.6.1 \
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rdkit \
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matplotlib \
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gradio==5.49.1
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# Non-root user required by HuggingFace
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RUN useradd -m -u 1000 user
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USER user
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ENV HOME=/home/user PATH=/home/user/.local/bin:$PATH
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COPY --chown=user . /app
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EXPOSE 7860
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CMD ["python", "app.py"]
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