fame3r

FAME3R is a Python software package that delivers a fast, compact, and effective redesign of the FAME 3 model for estimating sites-of-metabolism (SOMs) in small organic molecules. SOMs represent atoms where metabolic reactions begin, crucial 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 sourced from the proprietary MetaQSAR database. It is distributed for non-commercial research via a Zenodo repository. The project offers installation guides, usage tutorials, and a Python API in its online documentation. Distributed under the MIT License, it is available via PyPI and conda-forge.