MolFlux is a foundational package for molecular predictive modelling. From data to features to models, MolFlux provides you with a complete ecosystem for building and handling machine learning models!
pip install molfluxSome functionalities in molflux require additional dependencies, which you can install as needed. For example
pip install molflux[rdkit]To learn more about how to use molflux, see the documentation.
Anyone is welcome to submit PRs for new functionality or fixes! Just create a pull request and we will review and get back to you.
The molflux package has been developed by researchers and engineers at Exscientia
- Alan Bilsland
- Giovanni Bocci
- Julia Buhmann
- Ward Haddadin
- Jonathan Harrison
- Henry Kenlay
- Dom Miketa
- Emil Nichita
- Stefanie Speichert
- Hagen Triendl
- Alvise Vianello
- Andy Wedlake