Open Babel (original) (raw)

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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 Open Babel development team
Initial release 2 June 2005; 20 years ago (2005-06-02)
Stable release 3.1.1 Edit this on Wikidata / 8 May 2020; 5 years ago (8 May 2020)
Repository www.github.com/openbabel/openbabel
Written in C, C++ (wxWidgets[1])
Operating system Windows, macOS, Linux, Android
Platform IA-32, x86-64
Available in English
Type Cheminformatics, molecular modelling
License GPL 2.0
Website www.openbabel.org

Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data.[2] It serves as a chemical expert system, widely used in fields such as cheminformatics, molecular modelling, and computational chemistry. Open Babel provides both a comprehensive library and command-line utilities, making it a versatile tool for researchers, developers, and professionals.[3]

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."

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.

In cheminformatics, Open Babel facilitates the management of molecular data through substructure searching and molecular fingerprint calculations. These functionalities enable similarity analysis, dataset clustering, and efficient organization of chemical libraries, making it suitable for large-scale workflows.

In drug discovery, Open Babel supports tasks such as preparing chemical libraries for high-throughput virtual screening and standardizing molecular formats for structure-based drug design. The software's ability to generate 3D molecular coordinates and calculate molecular descriptors is particularly valuable in predicting properties such as solubility, reactivity, and toxicity.[6]

  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. ^ "Frequently Asked Questions — Open Babel openbabel-3-1-1 documentation". openbabel.org. Retrieved 2024-11-28.
  4. ^ 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.
  5. ^ "Open Babel - the chemistry toolbox — Open Babel openbabel-3-1-1 documentation". openbabel.org. Retrieved 2024-02-18.
  6. ^ "Bringing Open Source to Drug Discovery" (PDF). rsc.org. Retrieved 2024-11-28.
  7. ^ 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.