# 构建ReacNetGenerator

首先在Releases (opens new window)下载reacnetgenerator.zip。接着选择一项安装ReacNetGenerator:

# 构建conda包

  1. 从清华大学开源软件镜像站下载并安装 Anaconda 或 Miniconda (opens new window)
  2. 解压reacnetgenerator.zip,并在ReacNetGenerator主目录编译:
conda config --add channels https://mirrors.tuna.tsinghua.edu.cn/anaconda/cloud/conda-forge/
conda build conda/recipe
conda install reacnetgenerator --use-local

# 构建Docker镜像

  1. 安装Docker (opens new window)
  2. 解压reacnetgenerator.zip,并在ReacNetGenerator主目录编译:
docker build . -t njzjz/reacnetgenerator
docker run njzjz/reacnetgenerator reacnetgenerator -h

# 用pip安装

  1. 安装OpenBabel (opens new window)RDKit (opens new window)Yarn (opens new window)
  2. 解压reacnetgenerator.zip,并在ReacNetGenerator主目录用pip安装。注意系统中必须有C/C++编译器。
pip install .