Dockerfile

# Hugging Face Docker Space for SupraDashboard.
# A Docker Space (not the default Gradio SDK Space) is used so RDKit's native deps
# install cleanly and a future live-docking pipeline (xtb) can be added here.
FROM python:3.11-slim

# RDKit Cairo rendering (MolDraw2DCairo) needs these system libs.
# libcairo2 is required or rendering fails silently; libxrender1/libxext6/libsm6
# satisfy RDKit's other native deps on python:3.11-slim.
RUN apt-get update && apt-get install -y --no-install-recommends \
        libxrender1 libxext6 libsm6 \
        libcairo2 \
    && rm -rf /var/lib/apt/lists/*

# HF Spaces runs as uid 1000; keep a writable home for caches + feedback.db
RUN useradd -m -u 1000 user
USER user
# Default FEEDBACK_DB to the HF persistent-storage mount; feedback.py falls back
# to a writable home path if /data is absent/unwritable (storage not attached),
# so startup never crashes. Do NOT `mkdir /data` here — the mount only exists at
# container runtime, not during build (see docs/GRADIO_SPACES_NOTES.md §7).
ENV HOME=/home/user \
    PATH=/home/user/.local/bin:$PATH \
    PORT=7860 \
    FEEDBACK_DB=/data/feedback.db

WORKDIR /home/user/app

COPY --chown=user requirements.txt .
RUN pip install --no-cache-dir --user -r requirements.txt

COPY --chown=user . .

EXPOSE 7860
CMD ["python", "src"]