Open Babel is a chemical toolbox designed to search, convert, analyse and store molecular data. It provides command-line tools and a programming library for molecular modelling, computational chemistry, cheminformatics and related fields.
A major strength is its extensive file format support. Open Babel can convert between formats including SDF, MOL, MOL2, PDB, PDBQT, SMILES, CML, XYZ, KET and Chemical JSON. It also offers molecular searching, structure manipulation, descriptor calculation, fingerprints and molecular mechanics.
The software can generate 3D coordinates, perform conformer searches and optimise molecular geometries. Recent development has improved distance geometry and macrocycle generation, added KET and Chemical JSON support, updated InChI support, and strengthened robustness when handling malformed files.
This is free and open source software.
Key Features
- Convert between a large collection of chemical and molecular file formats.
- Search and filter molecular data using SMARTS patterns and other criteria.
- Generate 2D and 3D molecular coordinates.
- Perform conformer searching and molecular geometry optimisation.
- Provides molecular mechanics with several force fields.
- Calculate fingerprints, molecular descriptors, partial charges and molecular properties.
- Supports stereochemistry, aromaticity, isotopes and InChI.
- Offers command-line utilities, a C++ library and Python bindings.
Website: openbabel.org
Support:
Developer: Michael Banck, Geoff Hutchison, Chris Morley, Tim Vandermeersch and many contributors
License: GNU General Public License v2.0
Open Babel is written in C++. Learn C++ with our recommended free books and free tutorials.
Related Software
| Cheminformatics Tools | |
|---|---|
| RDKit | Toolkit for molecular analysis, manipulation and machine learning |
| Open Babel | Chemical toolbox for converting, searching and analysing molecular data |
| Indigo | Cheminformatics toolkit for molecular structures, reactions and searching |
| CDK | Java toolkit for cheminformatics, molecular modelling and data analysis |
Read our verdict in the software roundup.
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