Metadata-Version: 2.1
Name: mr-toolkit
Version: 0.0.1
Summary: A short description of the project (less than one line).
Author-email: John Russo <mrtoolkit@jdrusso.dev>
License: MIT
Classifier: License :: OSI Approved :: MIT License
Classifier: Programming Language :: Python :: 3
Requires-Python: >=3.8
Description-Content-Type: text/markdown
Provides-Extra: test
License-File: LICENSE

Markov Reweighting Toolkit
==============================
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* Author: John Russo
* Free software: MIT license
* Documentation: https://mr-toolkit.readthedocs.io

Tools for reweighting Markov models.

### Todo

- [] Remove `deeptime` dependency for kmeans -- replace with `sklearn`
- [] Remove `msm_we` dependency for connected sets -- really heavy
- [] Replace `pyemma` dependencies with `deeptime` (probably want to write some tests first)
- [] Sample NESS splicing + estimation notebook
- [] Sample reweighting notebook
- [] Sample Sigopt hyperparameter optimization notebook


### Copyright

Copyright (c) 2023, John Russo


#### Acknowledgements
 
Project based on the 
[Computational Molecular Science Python Cookiecutter](https://github.com/molssi/cookiecutter-cms) version 1.1.
