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L. Sigmund

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Open access Sep 2026

BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules

A Python software package denoted BONAFIDE is introduced, which facilitates the calculation of descriptors for atoms and bonds in molecules, by providing a unified interface that bridges diverse cheminformatics and quantum chemistry tools, and accelerates the development of robust machine learning models.

L. Sigmund, Michele Assante, Matthew Ball et al. · 0 citations

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