Installation

Environment

Some of the requirements to run the SEAMM framework cannot be automatically installed using e.g. pip. A couple require a conda environment, so at the moment you will need to install either the Anaconda or conda Python environment from Continuum IO. The first dependency to install manually is RDKit. You can follow the RDKit documentation to install Anaconda, etc. but if you already have Anaconda/Conda installed you can simply do the following

$ conda create -c rdkit -n <env_name> python=3.6.1 rdkit

where you need to replace ‘<env_name>’ with an environment name that you remember, like ‘molssi’. Once you have installed RDKit, activate the environment:

$ source activate <env_name>

You also need to install Open Babel. Please consulte the Open Babel documentation for how to install on your operating system. The easiest way is to use conda:

$ conda install -c openbabel openbabel

Stable release

To install SEAMM, run this command in your terminal:

$ pip install seamm

This is the preferred method to install SEAMM, as it will always install the most recent stable release.

If you don’t have pip installed, this Python installation guide can guide you through the process.

From sources

The sources for SEAMM can be downloaded from the Github repo.

You can either clone the public repository:

$ git clone git://github.com/molssi-seamm/seamm

Or download the tarball:

$ curl  -OL https://github.com/molssi-seamm/seamm/tarball/master

Once you have a copy of the source, you can install it with:

$ python setup.py install