Dockerfile

FROM python:3.11

# 安装 git 并升级 pip
RUN apt-get update && apt-get install -y git && rm -rf /var/lib/apt/lists/* && \
    python -m pip install --upgrade pip

# 创建非 root 用户
RUN useradd -m -u 1000 user
USER user
ENV PATH="/home/user/.local/bin:$PATH"

WORKDIR /app

# 复制并安装依赖
COPY --chown=user ./requirements.txt requirements.txt
RUN pip install --no-cache-dir --upgrade -r requirements.txt

# 复制代码
COPY --chown=user . /app

# 设置 Python 路径
ENV PYTHONPATH=/app/rdkit/source:$PYTHONPATH

# 端口与环境变量
EXPOSE 7860
ENV MCP_TRANSPORT=http
ENV MCP_PORT=7860

# 启动命令
CMD ["python", "rdkit/mcp_output/start_mcp.py"]