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BONAFIDE
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Getting started

  • Installation
  • Notes on usage
  • List of features
  • Dependencies

General functionality

  • Configuration
  • User input
  • Definition of chemical bonds
  • Energy and electronic structure data

Feature calculation

  • Feature calculation
  • Feature output
  • Custom features
  • External programs and environments
  • Notes on features

Source

  • GitHub

User API

  • bonafide
    • AtomBondFeaturizer

Full API

  • bonafide package
    • bonafide
      • bonafide.features
      • bonafide.utils
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Last updated on Mar 31, 2026