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stateinterpreter documentation
stateinterpreter documentation

Contents:

  • Getting Started
  • Documentation
    • stateinterpreter.descriptors.compute_descriptors
    • stateinterpreter.descriptors.load_descriptors
    • stateinterpreter.metastable.identify_metastable_states
    • stateinterpreter.metastable.approximate_FES
    • stateinterpreter.ml.prepare_training_dataset
    • stateinterpreter.ml.Classifier
    • stateinterpreter.utils.io.load_dataframe
    • stateinterpreter.utils.io.load_trajectory
    • stateinterpreter.utils.visualize.visualize_features
    • stateinterpreter.utils.visualize.compute_residue_score
    • stateinterpreter.utils.visualize.visualize_residue_score
    • stateinterpreter.utils.plot.plot_states
    • stateinterpreter.utils.plot.plot_regularization_path
    • stateinterpreter.utils.plot.plot_classifier_complexity_vs_accuracy
    • stateinterpreter.utils.plot.plot_combination_states_features
    • stateinterpreter.utils.plot.plot_states_features
    • stateinterpreter.utils.plot.plot_histogram_features
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md-stateinterpreter documentation#

stateinterpreter is a Python package devised to assist the characterization and interpretation of metastable states from MD-simulations.

Contents:

  • Getting Started
    • Installation
  • Documentation
    • Core modules
    • Utilities

Indices and tables#

  • Index

  • Module Index

  • Search Page

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Getting Started
Copyright © 2022, Luigi Bonati and Pietro Novelli. Project structure based on the Computational Molecular Science Python Cookiecutter version 1.6
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