nostrumbiodiscovery / growai

Coupling active learning approaches with generative models to automatically generate and rank 1M compounds

Description

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

Installation

1. pip install growai or conda install -c NostrumBioDiscovery growai
2. export SCHRODINGER=/opt/schrodinger2019-1/

To use as Python module

https://danielsoler93.github.io/growai/tutorial/api_tutorial/index.html

To use from Command Line

https://danielsoler93.github.io/growai/tutorial/command_line_tutorial/index.html