comp_chem_lib 包含在学士项目过程中编写的所有功能的库 ugent 要安装克隆此仓库，然后简单地键入 pip install wheel # needed to get the package from the wheelfile pip install /path/to/clone_folder/dist/compChem-x.x.x-py3-none-any.whl # x.x.x is the version number, pay attention to it