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.