Open Babel is a community-driven scientific project including both cross-platform programs and a developer library designed to support molecular modeling, chemistry, and many related areas, including interconversion of file formats and data.
This wiki can be edited by any contributor who creates an account and logs in to ensure proper attributions and citation. It currently includes 251 articles that we're working on, including user tutorials, developer guides to Open Babel, release notes, cheminformatics references and more.
We're just getting started. You can help too--there's still plenty to do!
Suggestions, comments? Contact the openbabel-discuss mailing list.
- A huge variety of common chemical file formats, including SDF/MOL, Sybyl mol2, PDB, SMILES, XYZ, CML... (details)
- Recognition of file type based on filename extension
- Chemical MIME support
- Partial implementation of Daylight SMARTS molecular matching syntax
- Flexible atom typer
- Flexible bond typer for perception of multiple bonds from atomic coordinates
- Gasteiger-Marsili partial charge calculation
- Hydrogen addition and deletion
- Isotope support, calculation of average and exact masses
- Automatic feature perception (rings, bonds, hybridization, aromaticity)
- Multiple conformer storage within molecules
- Command line conversion for multiple molecules in one file
- Command line interface
- Bitvector class
- 3D Vector and matrix transformations
- Molecular test suite
- Open-source/Free Software under the GNU General Public License
- Cross platform (Windows, Linux, Mac OS X, SGI, Solaris, Dreamcast...)
- More to come...
Currently does NOT (yet)
- Generate coordinates for SMILES strings. (i.e., all coordinates will be zero when converting from a SMILES string or other "0D format".)
- Handle 2D→3D conversion (and coordinate generation).
- Offer all features of SMARTS
- Function completely bug-free.
- Handle a variety of important file formats.
- Make coffee.