fame3r

FAME3R is a Python software package that provides a fast, compact, and practical re-design of the FAME 3 model for predicting sites-of-metabolism (SOMs) in small organic molecules. SOMs are atoms where metabolic reactions are initiated and are useful for assessing the metabolic fate of xenobiotic compounds. The package includes random forest classifier models for phase 1 and phase 2 metabolism, trained on data derived from the proprietary MetaQSAR database. These models are distributed for non-commercial research through a Zenodo repository. The project provides installation instructions, usage tutorials, and a Python API in its online documentation. It is distributed under the MIT License and is available through PyPI and conda-forge.