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.
Key Features
- 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 110 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.
Website: openbabel.org
Support: Documentation
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
| Chemistry Tools | |
|---|---|
| GROMACS | Versatile package to perform molecular dynamics |
| tomviz | Process, visualize, and analyze 3D tomographic data |
| Psi4 | Ab initio quantum chemistry software |
| NWChem | Ab initio computational chemistry software package |
| PyMOL | OpenGL molecular graphics system written in Python |
| LAMMPS | Classical molecular dynamics simulator |
| CP2K | Atomistic simulations of solid state, liquid, molecular and biological systems |
| RDKit | Cheminformatics and machine-learning software |
| GAMESS | General ab initio quantum chemistry package |
| Avogadro | Advanced molecular editor |
| OpenMM | High-performance toolkit for molecular simulation |
| Gabedit | Graphical user interface to computational chemistry packages |
| Open Babel | Converts and manipulates chemical data files |
| Jmol | Viewer for three-dimensional chemical structures |
| pyscf | Quantum chemistry framework |
| Kalzium | Full-featured chemistry application for KDE 5 |
| Ketcher | Web-based chemical structure editor |
| XDrawChem | 2D editor for chemical structures and reactions |
| Cantera | Chemical kinetics, thermodynamics, and transport tool suite |
| Orac | OpenMP/MPI molecular dynamics engine to simulate solvated biomolecules |
| JChemPaint | Chemical 2D structure editor |
| MPQC | Computes the properties of molecules, ab initio |
| Indigo | Universal cheminformatics toolkit for working with molecules and reactions |
| GPAW | Python package for density-functional theory calculations |
| DFTB+ | General package for performing fast atomistic calculations |
| BKChem | 2D molecule editor written in Python |
| MDynaMix | General purpose molecular dynamics |
| ChemCanvas | 2D chemical drawing tool |
| MoleQueue | Abstract, manage, and coordinate the execution of tasks |
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