boltzkit

Contents:

  • Installation
  • Target systems
  • Evaluation
  • Contribute
  • API Reference
    • boltzkit
      • boltzkit.evaluation
      • boltzkit.targets
      • boltzkit.utils
        • boltzkit.utils.cached_repo
        • boltzkit.utils.dataloader
        • boltzkit.utils.dataset
        • boltzkit.utils.framework
        • boltzkit.utils.histogram
        • boltzkit.utils.key_value_store
        • boltzkit.utils.langevin
        • boltzkit.utils.molecular
        • boltzkit.utils.pdf
        • boltzkit.utils.shape_utils
boltzkit
  • API Reference
  • boltzkit
  • boltzkit.utils
  • boltzkit.utils.molecular
  • View page source

boltzkit.utils.molecular

Modules

augmentation

conversion

energy_eval

marginals

pdbpatch

Copied from https://github.com/noegroup/bgmol/blob/main/bgmol/util/pdbpatch.py

plot_molecule

tica

z_matrix_factory

z_matrix_templates

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© Copyright 2026, Christopher von Klitzing.

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