update

docker/Dockerfile

@@ -0,0 +1,69 @@
+# 使用 Ubuntu 22.04 作为基础镜像（使用腾讯云镜像源）
+FROM ccr.ccs.tencentyun.com/library/ubuntu:22.04
+
+# 设置环境变量
+ENV DEBIAN_FRONTEND=noninteractive
+ENV PATH="/root/.pixi/bin:$PATH"
+
+# 配置 APT 镜像源（使用阿里云镜像）
+RUN sed -i 's@//.*archive.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list && \
+    sed -i 's@//.*security.ubuntu.com@//mirrors.aliyun.com@g' /etc/apt/sources.list
+
+# 安装系统依赖
+RUN apt-get update && apt-get install -y \
+    curl \
+    wget \
+    git \
+    build-essential \
+    ca-certificates \
+    gnupg \
+    lsb-release \
+    && rm -rf /var/lib/apt/lists/*
+
+# 配置 pip 镜像源
+RUN mkdir -p /root/.pip && \
+    echo "[global]" > /root/.pip/pip.conf && \
+    echo "index-url = https://pypi.tuna.tsinghua.edu.cn/simple" >> /root/.pip/pip.conf && \
+    echo "trusted-host = pypi.tuna.tsinghua.edu.cn" >> /root/.pip/pip.conf
+
+# 安装 pixi
+RUN curl -fsSL https://pixi.sh/install.sh | bash
+
+# 设置工作目录
+WORKDIR /app
+
+# 复制项目文件
+COPY . .
+
+# 创建 bin 目录
+RUN mkdir -p bin
+
+# 下载 AutoDock Vina 二进制文件
+ARG VINA_VERSION=1.2.7
+ARG VINA_PLATFORM=mac_aarch64
+ARG DOWNLOAD_VINA=true
+
+RUN if [ "$DOWNLOAD_VINA" = "true" ]; then \
+        curl -L -o ./bin/vina_${VINA_VERSION}_${VINA_PLATFORM} https://github.com/ccsb-scripps/AutoDock-Vina/releases/download/v${VINA_VERSION}/vina_${VINA_VERSION}_${VINA_PLATFORM} && \
+        curl -L -o ./bin/vina_split_${VINA_VERSION}_${VINA_PLATFORM} https://github.com/ccsb-scripps/AutoDock-Vina/releases/download/v${VINA_VERSION}/vina_split_${VINA_VERSION}_${VINA_PLATFORM} && \
+        chmod +x ./bin/vina_*; \
+    fi
+
+# 添加平台支持并安装 pixi 包
+RUN /root/.pixi/bin/pixi workspace platform add linux-aarch64 && \
+    /root/.pixi/bin/pixi add rdkit openbabel meeko
+
+# 设置环境变量
+ENV PATH="/root/.pixi/bin:/app/bin:$PATH"
+
+# 创建启动脚本
+RUN echo '#!/bin/bash\n\
+source /root/.bashrc\n\
+exec "$@"' > /entrypoint.sh && \
+    chmod +x /entrypoint.sh
+
+# 设置入口点
+ENTRYPOINT ["/entrypoint.sh"]
+
+# 默认命令
+CMD ["/root/.pixi/bin/pixi", "shell"]