Open Babel

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.

Open Babel
Developer(s)Open Babel development team
Initial release2 June 2005 (2005-06-02)
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

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
gollark: Then, you just move it a little bit toward lower loss (gradient descent).
gollark: You have a big thing of settable parameters determining how you go from input to output. And if you know what the result *should* be (on training data), then as the maths is all "differentiable", you can differentiate it and get the gradient of loss wrt. all the parameters.
gollark: Well, you put your data into something something linear algebra and something something gradient descent, and answers come out.
gollark: I see. This might be one of the ones which can't boot from those, or you just beeized slightly.
gollark: That's one of the boot errors.

See also

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.
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