Introduction

Open Babel is a chemical toolbox designed to speak the many languages
of chemical data. It's an open, collaborative project allowing anyone
to search, convert, analyze, or store data from molecular modeling,
chemistry, solid-state materials, biochemistry, or related areas.

Ready-to-use programs, and complete programmer's toolkit
Read, write and convert over 90 chemical file formats
Filter and search molecular files using SMARTS and other methods
Generate 2D and 3D coordinates for SMILES, InChI and other formats
Supports molecular modeling, cheminformatics, bioinformatics,
organic chemistry, inorganic chemistry, solid-state materials,
nuclear chemistry...

Usage

Environment Variables
==================
Open Babel uses a few environment variables to find things at
runtime. If Open Babel is installed to the location specified at
compile time, none of these variables need to be set.

BABEL_LIBDIR - the location of Open Babel format plugins
BABEL_DATADIR - the location of the data files

module load openbabel/2.3.2

Installation

Download: http://openbabel.org/wiki/Get_Open_Babel

cd /sw/openbabel
tar -xvf /tmp/openbabel-2.3.2.tar.gz
mv openbabel-2.3.2 2.3.2
cd /sw/openbabel/2.3.2
mkdir build
cd build
cmake  -DCMAKE_INSTALL_PREFIX=/sw/openbabel/2.3.2/  /sw/openbabel/2.3.2/
make -j2
make test
make install

Reference

1. http://openbabel.org/wiki/Main_Page
2.