Installation
============

Regardless of install method, we recommend using anaconda to manage virtual environments. If you want a simple install, you can download our pre-installed docker image, which has an out-of-the-box copy of molSimplify. We recommend installation via source for more advanced users.


Installing from Source
----------------------

To install from source, please follow the install instructions on the front page of our github page: https://github.com/hjkgrp/molSimplify. There are special instructions there if you have a Mac with an M1 chip.


Using a Docker Image
--------------------

We also maintain an active docker image on dockerhub for plug-and-play use: https://hub.docker.com/r/hjkgroup/molsimplify.

For line by line instructions on an installation via docker, please visit molSimplify installation webpage of the Kulik group: http://hjkgrp.mit.edu/content/installing-molsimplify.