Documentation, PyPI publishing, CI coming soon
molflux
is a machine learning framework for molecular data. It can be used across a range of tasks but is especially useful for building and exploring models for molecular property prediction.
The package has been developed by researchers and engineers working in the AI team of Exscientia.
pip install molflux
Some functionalities in molflux
require additional dependencies, which you can install as needed:
pip install molflux[rdkit]
pip install molflux[lightning]
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