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

  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.