Difference between revisions of "Open Babel 1.100.0"
From Open Babel
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==What's New from 1.99== | ==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.). | + | * 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. | * 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. | * Improved test suite, including "roundtrip" testing, ensuring more accurate translations. | ||
| − | * Support for the Chemical Markup Language (CML) and other file formats. (see below) | + | * 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 [[PDB]] support -- should read [[PDB]] files more accurately and hew closer to the current [[PDB]] standard for export. |
* Improved Gaussian input generation. | * Improved Gaussian input generation. | ||
* Added support for the Chemical MIME standards, including command-line switches. | * Added support for the Chemical MIME standards, including command-line switches. | ||
| Line 14: | Line 14: | ||
* Fixed a variety of memory leaks, sometimes causing other bugs. | * Fixed a variety of memory leaks, sometimes causing other bugs. | ||
* Fixed a wide variety of bugs in various file formats. | * Fixed a wide variety of bugs in various file formats. | ||
| − | * Faster SMARTS matching and some overall speedups across the program. | + | * Faster [[SMARTS]] matching and some overall speedups across the program. |
* API documentation using the Doxygen system. | * API documentation using the Doxygen system. | ||
* Of course there are many other bug-fixes and improvements. | * Of course there are many other bug-fixes and improvements. | ||
| Line 20: | Line 20: | ||
==New File Formats:== | ==New File Formats:== | ||
| − | * Import: NWChem | + | * Import: [[NWChem output]] |
| − | * Export: POV-Ray, NWChem | + | * Export: [[POV-Ray input]], [[NWChem input]] |
| − | * Both Import and Export: CML, ViewMol, Chem3D | + | * Both Import and Export: [[CML]], [[ViewMol]], [[Chem3D Cartesian 1]], [[Chem3D Cartesian 2]] |
[[Category:Releases]] | [[Category:Releases]] | ||
Latest revision as of 12:39, 30 January 2006
Open Babel 1.100.0 was 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 input, NWChem input
- Both Import and Export: CML, ViewMol, Chem3D Cartesian 1, Chem3D Cartesian 2
