Dockerfile

# Lightweight Dockerfile for Hugging Face Spaces
# Uses mock model/drugs to avoid heavy DeepPurpose + TDC dependencies
FROM python:3.10-slim

RUN apt-get update && apt-get install -y --no-install-recommends \
    ca-certificates \
    && rm -rf /var/lib/apt/lists/*

WORKDIR /app

COPY requirements.txt .
# Only install lightweight deps (skip torch/DeepPurpose on HF)
RUN pip install --no-cache-dir --upgrade pip && \
    pip install --no-cache-dir \
        fastapi uvicorn pydantic python-multipart \
        numpy pandas scikit-learn scipy xarray \
        requests httpx \
        python-json-logger structlog \
        python-dotenv \
        deepsmiles pandas-flavor && \
    rm -rf /root/.cache/pip/*

COPY . /app

RUN useradd -m -u 1000 appuser && chown -R appuser:appuser /app
USER appuser

EXPOSE 7860

ENV USE_MOCK_MODEL=True
ENV USE_MOCK_DRUGS=True
ENV HOST=0.0.0.0
ENV PORT=7860

HEALTHCHECK --interval=30s --timeout=10s --start-period=30s --retries=5 \
    CMD python -c "import urllib.request; urllib.request.urlopen('http://localhost:7860/health')"

CMD ["uvicorn", "app.main:app", "--host", "0.0.0.0", "--port", "7860"]