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af894e0 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 | # DrugOps — Hugging Face Docker Space
FROM python:3.11-slim-bookworm
LABEL org.opencontainers.image.title="DrugOps"
LABEL org.opencontainers.image.description="Modular single-drug docking pipeline UI"
RUN apt-get update && apt-get install -y --no-install-recommends \
autodock-vina \
openbabel \
libxrender1 \
libxext6 \
libgomp1 \
libxml2 \
libxslt1.1 \
ca-certificates \
&& rm -rf /var/lib/apt/lists/*
WORKDIR /app
# Install Python deps inline (do not rely on requirements.txt upload alone)
RUN pip install --no-cache-dir --upgrade pip && \
pip install --no-cache-dir \
"flask>=2.3" \
"gunicorn>=21.0" \
"rdkit>=2022.09.1" \
"numpy>=1.24" \
"scipy>=1.10" \
"biopython>=1.81" \
meeko \
gemmi && \
python -c "from Bio.PDB import PDBParser; import rdkit, meeko, numpy, scipy; print('deps ok')"
COPY . /app
RUN chmod +x /app/huggingface/entrypoint.sh \
&& mkdir -p /app/data/sessions /app/data/pdb /app/data/examples
ENV MOLGATE_UI_HOME=/app \
MOLGATE_HOST=0.0.0.0 \
MOLGATE_HF_SPACE=1 \
MOLGATE_VINA_BIN=/usr/bin/vina \
PORT=7860
EXPOSE 7860
CMD ["/app/huggingface/entrypoint.sh"]
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