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, 1116🔥, 0💬