Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.
Among other features, Open Babel offers:
- Ready-to-use programs for converting files, molecular searching, chiral detection, and superimposing molecules.
- Complete programmer's toolkit including C++, Perl, Python interfaces for easy custom software development
- Support for a huge variety of common chemical file formats, including SDF/MOL, Sybyl mol2, PDB, SMILES, XYZ, CML... (details)
- Automatic recognition of file type based on filename extension
- Implementation of Daylight SMARTS molecular matching syntax
- 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)
- Open-source/Free Software under the GNU General Public License
- Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, PlayStation...)