Open Babel 1.100.0

Released on 2002-12-12.

What’s new from 1.99

  • Bond order typing is performed when importing from formats with no notion of bonds (quantum chemistry programs, XYZ, etc.). -Now better conforms to the ISO C++ standard, should compile on most modern C++ compilers.
  • Improved test suite, including “roundtrip” testing, ensuring more accurate translations.
  • Support for the Chemical Markup Language (CML) and other file formats. (see below)
  • Improved PDB support – should read PDB files more accurately and hew closer to the current PDB standard for export.
  • Improved Gaussian input generation.
  • Added support for the Chemical MIME standards, including command-line switches.
  • Added support for using the babel program as a pipe for a “translation filter” for other programs.
  • Can add hydrogen atoms based on pH.
  • Fixed a variety of memory leaks, sometimes causing other bugs.
  • Fixed a wide variety of bugs in various file formats.
  • Faster SMARTS matching and some overall speedups across the program.
  • API documentation using the Doxygen system.
  • Of course there are many other bug-fixes and improvements.

New File Formats

-Import: NWChem Output -Export: POV-Ray, NWChem Input -Both: CML, ViewMol, Chem3D