Open Babel

Open Babel
A computer graphics image. On the left is a ball and stick molecule model. In the middle is an orange fish, tail down, face up. On the right is a space-filling molecule model.
Developer(s)Open Babel development team
Initial release2 June 2005
Stable release
2.4.0 / 25 September 2016 (2016-09-25)
Repositorygithub.com/openbabel/openbabel
Written inC++ (wxWidgets[1])
Operating systemWindows, macOS, Linux, Android
PlatformIA-32, x86-64
Available inEnglish
TypeCheminformatics, molecular modelling
LicenseGPL 2.0
Websiteopenbabel.org

Open Babel is computer software, a chemical expert system mainly used to interconvert chemical file formats.[2] Due to the strong relationship to informatics this program belongs more to the category cheminformatics than to molecular modelling. It is available for Windows, Unix, Linux, macOS, and Android. It is free and open-source software released under a GNU General Public License (GPL) 2.0.

The project's stated goal is: "Open Babel is a community-driven scientific project assisting both users and developers as a cross-platform program and library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data."

History

Open Babel and JOELib were derived from the OELib cheminformatics library. In turn, OELib was based on ideas in the original chemistry program Babel and an unreleased object-oriented programming library called OBabel.

Major features

  • chemical expert system
  • interconversion of many chemical file formats
  • substructure search, based on simplified molecular-input line-entry system (SMILES)
  • fingerprint calculation
  • 3D coordinate generation[3]
  • wrappers for Python, Perl, Java, Ruby, C#[4]

See also

  • Avogadro – molecular builder and editor based on Open Babel
  • Ghemical – molecular mechanics program based on Open Babel
  • JOELib – Java version of Open Babel and OELib
  • XDrawChem – 2D drawing program based on Open Babel
  • Comparison of software for molecular mechanics modeling
  • Blue Obelisk[5]
  • List of free and open-source software packages

References

  1. ^ "Debian -- Details of package openbabel-gui in jessie". Retrieved 2017-03-10.
  2. ^ O'Boyle, N. M.; Banck, M.; James, C. A.; Morley, C.; Vandermeersch, T.; Hutchison, G. R. (2011). "Open Babel: An open chemical toolbox". Journal of Cheminformatics. 3: 33. doi:10.1186/1758-2946-3-33. PMC 3198950. PMID 21982300.
  3. ^ Yoshikawa, Naruki; Hutchison, Geoffrey R. (1 August 2019). "Fast, efficient fragment-based coordinate generation for Open Babel". Journal of Cheminformatics. 11 (1): 49. doi:10.1186/s13321-019-0372-5. PMC 6676618. PMID 31372768.
  4. ^ http://openbabel.org/
  5. ^ Guha, R.; Howard, M. T.; Hutchison, G. R.; Murray-Rust, P.; Rzepa, H.; Steinbeck, C.; Wegner, J.; Willighagen, E. L. (2006). "The Blue Obelisk - Interoperability in Chemical Informatics". Journal of Chemical Information and Modeling. 46 (3): 991–998. doi:10.1021/ci050400b. PMC 4878861. PMID 16711717.

External links

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