Difference between revisions of "Open Babel 1.100.0"

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What's New from 1.99:
+
Open Babel 1.100.0 was released on 2002-12-12.
  
* Bond order typing is performed when importing from formats with no notion of bonds (quantum chemistry programs, XYZ, etc.).
+
==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.
 
* 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.
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* 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.
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==New File Formats:==
 
==New File Formats:==
  
* Import: NWChem Output
+
* Import: [[NWChem output]]
* Export: POV-Ray, NWChem Input
+
* 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: