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.