What Is Open Babel, Chemistry Toolbox


What Is Open Babel, Chemistry Toolbox?

✍: FYIcenter.com


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.

For more information, visit Open Babel Website.


⇒ Open Babel History and Releases

⇐ Introduction to Open Babel

⇑ Introduction to Open Babel

⇑⇑ Open Babel Tutorials

2020-09-15, 400👍, 0💬