Open Babel 2.1.1

Released on 2007-07-07.

What’s new from 2.1.0

  • 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
  • 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.