Dockerfile

FROM python:3.9-slim

# Install system dependencies needed by RDKit
RUN apt-get update && apt-get install -y \
    libxrender1 \
    libxext6 \
    libexpat1 \
    && rm -rf /var/lib/apt/lists/*

RUN useradd -m -u 1000 user
USER user
ENV HOME=/home/user \
    PATH=/home/user/.local/bin:$PATH \
    PORT=7860

WORKDIR $HOME/app
COPY --chown=user requirements.txt .
RUN pip install --no-cache-dir -r requirements.txt

COPY --chown=user bde_prediction .

ENV PYTHONPATH "${PYTHONPATH}:$HOME/app"

EXPOSE 7860

CMD gunicorn --bind 0.0.0.0:$PORT wsgi:app