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!
Download the latest release and execute the installer. The binaries
esigenweb will be available under
$INSTALL_PATH/bin. In Windows, a shortcut will also be available in
If the installer is not available for your platform, use one of the methods below.
Conda is package manager for Python that greatly simplifies the installation of Python libraries.
- Download Miniconda 3 for your platform. 2a. Install
esigenin a Python 3.6 environment (default for Miniconda 3). 2b. Install
esigenin a Python 2.7 environment if you don’t have PyMol already (Linux and MacOS, only).
esigenwebto launch the web server, or
esigenfor 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
esigen. The commands are:
conda install numpy esigen esigen -h # CLI esigenweb # WEB
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