Open Babel
title: "Open Babel" type: doc version: 1 created: 2026-02-28 author: "Wikipedia contributors" status: active scope: public tags: ["computational-chemistry-software", "free-chemistry-software", "free-software-programmed-in-c++", "chemistry-software-for-linux", "software-that-uses-wxwidgets", "file-conversion-software", "2005-software", "software-using-the-gnu-general-public-license"] topic_path: "science/chemistry" source: "https://en.wikipedia.org/wiki/Open_Babel" license: "CC BY-SA 4.0" wikipedia_page_id: 0 wikipedia_revision_id: 0
::data[format=table title="Infobox software"]
| Field | Value |
|---|---|
| name | Open Babel |
| logo | Open Babel computer icon.png |
| logo alt | 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 |
| released | |
| latest release version | |
| latest preview date | |
| programming language | C, C++ (wxWidgets) |
| operating system | Windows, macOS, Linux, Android |
| platform | IA-32, x86-64 |
| language | English |
| genre | Cheminformatics, molecular modelling |
| license | GPL 2.0 |
| website | |
| repo | |
| :: |
| name = Open Babel | logo = Open Babel computer icon.png | logo alt = 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. | screenshot = | caption = | developer = Open Babel development team | released = | latest release version = | latest release date = | latest preview version = | latest preview date = | programming language = C, C++ (wxWidgets) | operating system = Windows, macOS, Linux, Android | platform = IA-32, x86-64 | size = | language = English | genre = Cheminformatics, molecular modelling | license = GPL 2.0 | website = | repo =
Open Babel is a free chemical informatics software designed to facilitate the conversion of Chemical file formats and manage molecular data. 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.
About
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
- wrappers for Python, Perl, Java, Ruby, C#
Applications
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.
References
References
- "Debian -- Details of package openbabel-gui in jessie".
- (2011). "Open Babel: An open chemical toolbox". Journal of Cheminformatics.
- "Frequently Asked Questions — Open Babel openbabel-3-1-1 documentation".
- (1 August 2019). "Fast, efficient fragment-based coordinate generation for Open Babel". Journal of Cheminformatics.
- "Open Babel - the chemistry toolbox — Open Babel openbabel-3-1-1 documentation".
- "Bringing Open Source to Drug Discovery".
- (2006). "The Blue Obelisk - Interoperability in Chemical Informatics". Journal of Chemical Information and Modeling.
::callout[type=info title="Wikipedia Source"] This article was imported from Wikipedia and is available under the Creative Commons Attribution-ShareAlike 4.0 License. Content has been adapted to SurfDoc format. Original contributors can be found on the article history page. ::