Open Babel 2.1.1

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Open Babel 2.1.1 was released on 2007-07-07.

Release Notice

This release represents a stable bug-fix release and is highly recommended for all users, even those who have not had problems with 2.1.0. It includes fixes for several important crashes, and many, many bug fixes and improvements.

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.