BONAFIDE: a Python framework for the calculation of local features for atoms and bonds in molecules
Lukas M Sigmund, Michele Assante, Matthew Ball, Mikhail Kabeshov · 2026
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Description
Lukas Sigmund and co-authors present BONAFIDE, a Python package that computes local features of atoms and bonds in molecules. Data-driven chemistry needs clean, repeatable ways to turn molecules into numbers. Tools for whole-molecule descriptors are common. Local features, per atom and per bond, were scattered across many tools with clashing interfaces. BONAFIDE gathers them under one roof.
The package links 11 outside tools, from RDKit and MORFEUS to quantum engines like xtb and Psi4. It now computes 590 distinct atom and bond features, from 2D or 3D structures and from electronic structure data. Inputs are flexible, outputs can be shaped, and every setting is logged so runs can be repeated. Users can add their own featurizers inside the same frame. A case study on amines shows the workflow end to end.
Catalog record
| CREATOR | Lukas M Sigmund, Michele Assante, Matthew Ball, Mikhail Kabeshov |
|---|---|
| YEAR | 2026 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 44 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |