Open Babel 2.0.2 / 2.1.1

Open Babel project is 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 and computational chemistry.
Main features:
- 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
- SMARTS matcher
- 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
- 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...)
Version restrictions:
- Generate coordinates for SMILES strings. (Meaning all coordinates will be zero when converting from a SMILES string.)
- Handle 2D->3D conversion (or vice versa).
- Handle a variety of important file formats.
Whats New in 2.1.1 Development Release:
- Improved scripting support, including dictionary-support for OBGenericData in pybel, casting from OBUnitCell, etc. Improved access to OBRings from OBMol.GetSSSR().
- Added support for descriptors (e.g., PSA, logP) from scripting interfaces.
- Added support for reading all PDB records (beyond current atom and bond connections). Records not handled directly by Open Babel are added as key/value pairs through OBPairData.
- Added a new configure flag --with-pkglibdir to allow Linux package distributors to define version-specific directories for file format plugins.
- Fixed a bug which would not output chirality information for canonical SMILES with 3D files.
- Fixed problems with new line-ending code. Now correctly reads DOS and old Mac OS files with non-UNIX line endings.
- Correctly rejects SMILES with incorrect ring closures. Thanks to Craig James for the report.
- Fixed a crash when output to canonical SMILES.
- Fixed a crash when converting from SMILES to InChI.
- Fixed a crash when reading some PDB files on Windows.
- Fixed a crash when reading invalid MDL/SDF files.
- Fixed a bug which made it impossible to read some GAMESS files.
- Fixed a problem when reading ChemDraw CDX files on Mac OS X.
- A large number of additional fixes, including some rare crashes.