A foundational package for molecular predictive modelling
Project description
What is MolFlux?
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!
Installation
With pip
pip install molflux
Optional Dependencies
Some functionalities in molflux require additional dependencies, which you can install as needed. For example
pip install molflux[rdkit]
Documentation
To learn more about how to use molflux, see the documentation.
Contribution guidelines
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.
License
Acknowledgements
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
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