# 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"]