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.
Features currently include:
- A huge variety of common chemical file formats, including SDF/MOL, 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 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.
Interested? We're just getting started--there's still plenty to do.
Heredity: In the beginning there was Babel. And it was useful, liked by many and lived many years. And eventually there was OBabel which never saw the light of day. And OBabel lead to OELib. This was good and open and free. And into this day, what was OELib has become Open Babel and will remain free and open.
So maybe it's not an epic story. But it's a continuing one. Many thanks to many previous contributors! and please feel free to contribute to its future development.
Suggestions, comments? Contact the openbabel-discuss mailing list.