Open Babel cheminformatics interconvert chemical file formats chemical expert system

Open Babel

Developer(s)	Open Babel development team
Initial release	2 June 2005; 12 years ago
Stable release	2.4.0 / 25 September 2016; 12 months ago
Repository	sourceforge.net/projects/openbabel
Development status	Active
Written in	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	openbabel.org

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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."

Contents

• 1 History
• 2 Major features
• 3 See also
• 4 References
• 5 External links

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
• wrappers for Python, Perl, Java, Ruby, C#^[3]

See also

• Free software portal

• 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^[4]

References

1. 
   

"Debian -- Details of package openbabel-gui in jessie". Retrieved 2017-03-10.

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. PMC 3198950 . PMID 21982300. doi:10.1186/1758-2946-3-33.

http://openbabel.org/

4. 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. PMID 16711717. doi:10.1021/ci050400b.

External links

• Official website
• E-BABEL – interactive version of the Open Babel at Virtual Computational Chemistry Laboratory
• chemCast Episode 003 – project lead developer Geoff Hutchison was interviewed on the podcast
• Design flaws in OELib

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Open Babel

Open Babel is software to convert and manipulate chemical data files. It is an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, biochemistry, or related areas.
Open Babel is a free, open-source version of the Babel chemistry file translation program. Open Babel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling, computational chemistry, and many related areas.
The command-line interface is mostly identical to the old 'babel' executable and recognizes these file formats among many others: Alchemy, ChemDraw, CML, GAMESS, Gaussian, HyperChem, MDL Isis and Molfile, MOPAC, MPQC, PDB, SMILES and XYZ.

Open Babel 2.3.2

Price Free to download Size 19.6MB License GNU GPL v2 Developer Michael Banck, Geoff Hutchison, Chris Morley, Tim Vandermeersch and many contributors Website openbabel.org System Requirements Support: Guides, FAQ, Mailing Lists, SourceForge Project Selected Reviews:

Features include:

• Ready-to-use programs for converting files, molecular searching, chiral detection, and superimposing molecules
• Support for a huge variety of common chemical file formats, including SDF/MOL, Sybyl mol2, PDB, SMILES, XYZ, CML, ABINIT, XCrySDen XSF...
• Automatic recognition of file type based on filename extension
• Batch conversion for multiple molecules in one file (e.g., splitting, merging, batch operation)
• Gasteiger-Marsili partial charge calculation
• Support for Molecular Mechanics
• Hydrogen addition and deletion
• Isotope support, calculation of average and exact masses
• Flexible atom typer and perception of multiple bonds from atomic coordinates
• Automatic feature perception (rings, bonds, hybridization, aromaticity)
• Read, write and convert over 90 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

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