Metadata-Version: 1.2
Name: taurenmd
Version: 0.2.0
Summary: Command-line and library interface for analysis routines in Molecular Dynamics
Home-page: https://github.com/joaomcteixeira/taurenmd
Author: Joao MC Teixeira
Author-email: joaomcteixeira@gmail.com
License: GNU GPLv2
Project-URL: Documentation, https://taurenmd.readthedocs.io/
Project-URL: Changelog, https://taurenmd.readthedocs.io/en/latest/changelog.html
Project-URL: Issue Tracker, https://github.com/joaomcteixeira/taurenmd/issues
Description: taurenmd
        ========
        
        
        
        **Command-line and library interface for analysis routines in Molecular Dynamics.**
        *This is an experimental project.*
        
        Documentation
        =============
        
        Read the documentation: https://taurenmd.readthedocs.io
        
        Dependencies
        ============
        
        :code:`taurenmd` wraps around high performance Molecular Dynamics analysis libraries, such as: `MDTraj`_, `MDAnalysis`_, `OpenMM`_ (and implementing others...); and it contains its own routines for data representation and export, such as curated plotting templates through `matplotlib`_.
        
        
        Citing
        ======
        
        When using and citing :code:`taurenmd`, you **SHOULD** by all means cite the Molecular Dynamics (MD) analysis libraries upon which :code:`taurenmd` wraps. Please read through each project's documentation to understand how to cite them; these projects are linked in the `Dependencies` header.
        
        Acknowledges
        ============
        
        The concept of this project is largely inspired in the `pdb-tools`_ *one script one action* idea.
        Thanks to `JoaoRodrigues`_ for all the mentoring on MD! CI in this repository provided by `cookiecutter-pylibrary`_ with final setup by me.
        
        .. _pdb-tools: https://github.com/haddocking/pdb-tools
        .. _JoaoRodrigues: https://github.com/JoaoRodrigues
        .. _MDTraj: https://github.com/mdtraj/mdtraj
        .. _MDAnalysis: https://www.mdanalysis.org/
        .. _OpenMM: https://github.com/openmm/openmm
        .. _matplotlib: https://matplotlib.org/
        .. _cookiecutter-pylibrary: https://github.com/ionelmc/cookiecutter-pylibrary
        
        
        Changelog
        =========
        
        0.2.0 (2019-10-26)
        ------------------
        
        - added ``cli_report``
        
        0.1.1 (2019-10-26)
        ------------------
        
        - corrected libio
        - trajectory loads based on MDAnalysis now read and concatenate multiple trajectories.
        
        0.1.0 (2019-10-26)
        ------------------
        
        - added interfaces:
          - ``trajedit``
          - ``noSol``
          - ``imagemol``
          - ``rmsd``
          - ``cli template``
        
        0.0.0 (2019-10-15)
        ------------------
        
        * First release on PyPI.
        
Platform: UNKNOWN
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: Education
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: License :: OSI Approved :: GNU General Public License v2 (GPLv2)
Classifier: Operating System :: Unix
Classifier: Operating System :: POSIX
Classifier: Operating System :: Microsoft :: Windows
Classifier: Environment :: Console
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.5
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: Implementation :: CPython
Classifier: Programming Language :: Python :: Implementation :: PyPy
Classifier: Topic :: Utilities
Requires-Python: >=3, !=3.0.*, !=3.1.*, !=3.2.*, !=3.3.*, !=3.4.*
