Open Babel 1.100.0
From Open Babel
Revision as of 21:05, 5 December 2005 by 220.127.116.11
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 Import and Export: CML, ViewMol, Chem3D