molecular

.. image:: molecular.svg :alt: molecular :height: 200

a package for molecular dynamics simulations and analysis

.. master

.. image:: https://img.shields.io/pypi/v/molecular :target: https://pypi.org/project/molecular/

.. image:: https://img.shields.io/travis/com/lockhartlab/molecular/master :target: https://travis-ci.com/github/LockhartLab/molecular

.. image:: https://img.shields.io/codecov/c/github/lockhartlab/molecular/master :target: https://codecov.io/gh/LockhartLab/molecular

.. dev:

note that this package is still in development at this stage, I'm only building thing as they come to mind
version 1.0 will be the first major release
until then, consider this code heavily volatile

Note: portions of this code have Fortran backends that may need to be built prior to successful use of the code. We have it on our to-do list to compile OS-specific wheels.

yet, install simply by calling pip install molecular or pip install --pre molecular for the latest development release.

we endeavor to follow https://scikit-learn.org/stable/developers/performance.html

similar packages: BioSimSpace MDAnalysis MDTraj