Growai is a python based package to automatically generate and rank compounds from a seed molecule by coupling active learning approaches with generative models to automatically generate and rank 1M compounds
- pip install growai or conda install -c NostrumBioDiscovery growai
- export SCHRODINGER=/opt/schrodinger2019-1/
https://danielsoler93.github.io/growai/tutorial/api_tutorial/index.html
https://danielsoler93.github.io/growai/tutorial/command_line_tutorial/index.html