Zinc-Million

Millions of small molecules will be downloaded from the ZINC database in 3D SDF format for docking-based virtual screening purposes.

Option 1: Click on the badge and select Run All to execute the notebook on Google Colab (Coloab account needed)

Option 2: you can try this on AI Studio (Baidu) 百度AiStudio (Baidu account needed)

https://aistudio.baidu.com/aistudio/projectdetail/6202460?contributionType=1

Option 3: Use on Binder, you don't have to register anything.

After loading the environment, double-click the ipynb file to proceed.

A warning to Binder users, you should download the result in the time since the virtual environment is temporary.

The downloading process would take about 20-30 minutes to finish, generating a file about 4GB. But these estimations are just estimations, they vary at different times since the database is updating all the time.

https://github.com/RyanZR/labodock/blob/main/notebooks/virtual_screening.ipynb