Installation¶

If you need to process a lot of files or are worried about your privacy, we recommend to install ESIgen locally. It also makes for a good day-to-day tool if you have to check a lot of output files routinely!

Recommended steps¶

Download the latest release and execute the installer. The binaries esigen and esigenweb will be available under $INSTALL_PATH/bin. In Windows, a shortcut will also be available in Start menu.

If the installer is not available for your platform, use one of the methods below.

With conda¶

Conda is package manager for Python that greatly simplifies the installation of Python libraries.

Download Miniconda 3 for your platform. 2a. Install esigen in a Python 3.6 environment (default for Miniconda 3). 2b. Install esigen in a Python 2.7 environment if you don’t have PyMol already (Linux and MacOS, only).
Run esigenweb to launch the web server, or esigen for the CLI tool.

For Linux & Mac, this roughly translates to:

## Install Conda
wget https://repo.continuum.io/miniconda/Miniconda3-latest-Linux-x86_64.sh && bash Miniconda*.sh

## Install esigen
conda install -c insilichem esigen

## Or, if you also need PyMol
# conda create -n esigen -c omnia -c egilliesix -c insilichem python=2.7 esigen
# conda activate esigen

## Run!
esigen -h  # CLI
esigenweb  # WEB

For Windows, it’s almost the same. Just install Miniconda with the *.exe, and use the Anaconda Prompt (in Start Menu) to install Numpy. Then, use pip for esigen. The commands are:

conda install numpy esigen
esigen -h  # CLI
esigenweb  # WEB

With pip¶

If you don’t want to install Conda, or the package is not available in your platform, you will need to provide the additional dependencies yourself. Assuming you already have Python installed, run:

pip install numpy
pip install esigen
# or, for latest dev version
pip install https://github.com/insilichem/esigen/archive/master.zip