{ "info": { "author": "Carlos Xavier Hern\u00e1ndez", "author_email": "cxh@stanford.edu", "bugtrack_url": null, "classifiers": [ "Intended Audience :: Science/Research", "License :: OSI Approved :: MIT License", "Operating System :: MacOS", "Operating System :: Microsoft :: Windows", "Operating System :: Unix", "Programming Language :: Python", "Programming Language :: Python :: 3", "Programming Language :: Python :: 3.4", "Programming Language :: Python :: 3.5", "Topic :: Scientific/Engineering" ], "description": "b'MSMExplorer: data visualizations for biomolecular dynamics'\nb'=========================================================='\nb''\nb'|Build Status| |Build status| |Coverage Status| |PyPI version| |License|'\nb'|Documentation| |DOI|'\nb''\nb'.. raw:: html'\nb''\nb'
'\nb''\nb'.. raw:: html'\nb''\nb'
'\nb''\nb'MSMExplorer is a Python visualization library for statistical models of'\nb'biomolecular dynamics. It provides a high-level interface for drawing'\nb'attractive statistical graphics with'\nb'`MSMBuilder `__.'\nb''\nb'Documentation'\nb'-------------'\nb''\nb'Online documentation is available'\nb'`here `__. It includes IPython'\nb'notebooks, detailed API documentation, and other useful info.'\nb''\nb'There are docs for the development version'\nb'`here `__. These should'\nb'correspond with the github master branch.'\nb''\nb'Examples'\nb'--------'\nb''\nb'.. code:: python'\nb''\nb' from msmbuilder.example_datasets import FsPeptide'\nb' from msmbuilder.featurizer import RMSDFeaturizer'\nb''\nb' import msmexplorer as msme'\nb''\nb' # Load Fs Peptide Data'\nb' traj = FsPeptide().get().trajectories[0]'\nb''\nb' # Calculate RMSD'\nb' featurizer = RMSDFeaturizer(reference_traj=traj[0])'\nb' rmsd = featurizer.partial_transform(traj).flatten()'\nb''\nb' # Plot Trace'\nb\" msme.plot_trace(rmsd, label='traj0', xlabel='Timestep', ylabel='RMSD (nm)')\"\nb''\nb'.. figure:: http://msmbuilder.org/msmexplorer/development/_images/plot_trace.png'\nb' :alt: '\nb''\nb'The documentation has an `example'\nb'gallery `__'\nb'with short scripts showing how to use different parts of the package.'\nb''\nb'Dependencies'\nb'------------'\nb''\nb'- Python 3.4+'\nb''\nb'Mandatory'\nb'~~~~~~~~~'\nb''\nb'The latest versions of the following packages are required:'\nb''\nb'- `numpy `__'\nb''\nb'- `scipy `__'\nb''\nb'- `matplotlib `__'\nb''\nb'- `networkx `__'\nb''\nb'- `pandas `__'\nb''\nb'- `seaborn `__'\nb''\nb'- `statsmodels `__'\nb''\nb'- `corner `__'\nb''\nb'- `mdtraj `__'\nb''\nb'- `msmbuilder `__'\nb''\nb'Installation'\nb'------------'\nb''\nb'The preferred installation mechanism for ``msmexplorer`` is with'\nb'``conda``:'\nb''\nb'.. code:: bash'\nb''\nb' $ conda install -c omnia msmexplorer'\nb''\nb\"If you don't have conda, or are new to scientific python, we recommend\"\nb'that you download the `Anaconda scientific python'\nb'distribution `__.'\nb''\nb'To install from PyPI, just do:'\nb''\nb'::'\nb''\nb' pip install msmexplorer'\nb''\nb'You may instead want to use the development version from Github, by'\nb'running'\nb''\nb'::'\nb''\nb' pip install git+git://github.com/msmexplorer/msmexplorer.git#egg=msmexplorer'\nb''\nb'Development'\nb'-----------'\nb''\nb'All development happens here, on'\nb'`Github `__.'\nb''\nb\"If you're interested in contributing to MSMExplorer, please refer to our\"\nb'`Contributing `__'\nb'guide.'\nb''\nb'Support'\nb'-------'\nb''\nb'Please'\nb'`submit `__ any'\nb'bugs or questions to the Github issue tracker.'\nb''\nb'License'\nb'-------'\nb''\nb'Released under a MIT license'\nb''\nb'Citing'\nb'------'\nb''\nb'.. code:: bibtex'\nb''\nb' @misc{msmexplorer,'\nb\" author = {Hern{\\\\'{a}}ndez, Carlos and\"\nb' Harrigan, Matthew and'\nb' Pande, Vijay},'\nb' title = {msmexplorer/msmexplorer: MSMExplorer 0.3},'\nb' month = oct,'\nb' year = 2016,'\nb' doi = {10.5281/zenodo.162942},'\nb' url = {https://doi.org/10.5281/zenodo.162942}'\nb' }'\nb''\nb'.. |Build Status| image:: https://travis-ci.org/msmexplorer/msmexplorer.svg?branch=master'\nb' :target: https://travis-ci.org/msmexplorer/msmexplorer'\nb'.. |Build status| image:: https://ci.appveyor.com/api/projects/status/038hirce0vlx2847?svg=true'\nb' :target: https://ci.appveyor.com/project/cxhernandez/msmexplorer'\nb'.. |Coverage Status| 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