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Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

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quantaosun/labodock_binder

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Labodock_binder

MySkills

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

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In-house receptor docking

Binder

Use on Windows

My Skills

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/labodock_binder

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.

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Open-sourced docking for small molecule to protein target. It prioritizes enhanced user-friendliness and accessibility.

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