Open Babel
 | |
| Developer(s) | Open Babel development team |
|---|---|
| Repository | |
| Written in | C++ |
| Operating system | Windows, Mac OS, Linux, Android |
| Type | Cheminformatics, molecular modelling |
| License | GNU General Public License |
| Website | openbabel |
Open Babel is free software, a chemical expert system mainly used for converting chemical file formats.[1] 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, and Mac OS. It is distributed under the GNU GPL.
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 library called "OBabel."
Major features
- chemical expert system
- interconversion of many chemical file formats
- substructure search (based on SMARTS)
- fingerprint calculation
- wrappers for Python, Perl, Java, Ruby, C#[2]
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/OELib
- XDrawChem – 2D drawing program based on Open Babel
- List of software for molecular mechanics modeling
- Blue Obelisk[3]
References
- ^ 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.
{{cite journal}}: CS1 maint: unflagged free DOI (link) - ^ http://openbabel.org/
- ^ 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. PMID 16711717.
External links
- Official website
- E-BABEL – interactive version of the Open Babel at Virtual Computational Chemistry Laboratory
- chemCast Episode 003 – Geoff Hutchison, the lead developer of the project, was interviewed on the podcast
- Design flaws in OELib