What Is Open Babel

Cheminformatics Tutorials - Herong's Tutorial Examples

∟Open Babel: The Open Source Chemistry Toolbox

∟What Is Open Babel

This section provides a quick introduction of Open Babel, an open source chemical toolbox designed to speak the many languages of chemical data.

What Is Open Babel - 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.

Main features of Open Babel:

Read, write and convert over 110 chemical file formats.
Filter and search molecular files using SMARTS and other methods.
Supports molecular modeling, cheminformatics, bioinformatics.
Organic chemistry, inorganic chemistry, solid-state materials, nuclear chemistry.
Batch conversion for multiple molecules in one file (e.g., splitting, merging, batch operation).
Gasteiger-Marsili partial charge calculation.
Support for Molecular Mechanics.
Programming toolkit including C++, Perl, Python interfaces for easy custom software development.

Open Babel contains two primary components:

1. Open Babel CLI - The CLI (Command Line Interface) is intended to be used as a replacement for the original babel program, to translate between various chemical file formats.

2. Open Babel API - The API (Application Programming Interface) is C++ library includes all of the file-translation code as well as a wide variety of utilities to foster development of other open source scientific software.

The original Babel was written by Pat Walters and Matt Stahl in 2001, based on the "convert" program by Ajay Shah. The original Babel is a remarkable chemistry file conversion tool.

Pat Walters and Matt Stahl rewrote Babel in C++ they called OBabel, which was never really publicly released. But Matt used some of these ideas in OELib an API library, OELib which was generously released in 2002 under the GNU GPL by his employer, OpenEye Software.