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