Labodock_binder

The most reliable manner is to install this reposititory to a local Linux/Mac with conda based on environment.yml provided. But if you do not have a Linux and/or Conda environment, you can still use the cloud version below.

Cloud

In-house receptor docking

Use on Windows

Install Docker-desktop, and start it on the back. Launched Windows PowerShell (The blue one) and have navigate to a folder where you want to do docking. Run:

docker pull qutesun/labodock_binder
docker run -p 8888:8888 -v ${PWD}:/home/jovyan/work qutesun/wemd

Your PowerShell terminal will output some crazy lines that you probably can't read properly, among which there will be a token pin, just copy it.

Now go to your default browser, and try

localhost:8888

your browser will start a Jupyter Notebook interface and ask for a token pin, which you have coped from the backend in the PowerShell interface.

After having entered the browser interface, double click wedock_win.ipynb, and you are ready to do the docking just as if you using the Binder badge above.

百度

登陆百度飞浆，在公开项目中搜索本仓库名称，复刻到本人名下，点击启动环境运行，在命令行内生成新环境后，开始在笔记本内完成对接。受制于百度平台的维护策略，在项目关闭后我们创建的环境将被清除，下次启动时请再次安装。

Acknowledgments

• Credits to the Labodock project for developing an excellent and open-source suite for docking on Google Colab.
• Credits to the Binder project for developing the fantastic interactive Jupiter notebook used on web browsers.