Metadata-Version: 2.1
Name: mr-toolkit
Version: 0.0.5
Summary: Tools for reweighted estimation of Markov models.
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
License-File: LICENSE
Provides-Extra: test
Requires-Dist: pytest (>=6.1.2) ; extra == 'test'
Requires-Dist: pytest-runner ; extra == 'test'

Markov Reweighting Toolkit
==============================
[//]: # (Badges)

[![Tests](https://github.com/jdrusso/mr_toolkit/actions/workflows/CI.yaml/badge.svg)](https://github.com/jdrusso/mr_toolkit/actions/workflows/CI.yaml)
[![Documentation](https://readthedocs.org/projects/mr-toolkit/badge/?version=latest)](https://mr-toolkit.readthedocs.io/en/latest/?badge=latest)


* 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`
- [x] Remove `msm_we` dependency for connected sets -- really heavy
- [ ] Replace `pyemma` dependencies with `deeptime` (probably want to write some tests first)
- [x] Sample NESS splicing + estimation notebook
- [x] Sample reweighting notebook
- [x] 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.
