Difference between revisions of "Open Babel 1.100.1"

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What's New from 1.100.0:
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Open Babel 1.100.1 was released on 2003-6-24.
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==What's New from 1.100.0==
  
 
* Much better bond typing overall for files converted from formats without bond information (e.g. XYZ, QM codes). Fixed some bugs in 1.100.1 and added additional improvments.
 
* Much better bond typing overall for files converted from formats without bond information (e.g. XYZ, QM codes). Fixed some bugs in 1.100.1 and added additional improvments.
* Support for the command-line "babel" program to convert some or all structures in a file with multiple molecules. By default this version will convert all molecules in a file. To change this, use the -f and -l command-line options as documented in the man page.
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* Support for the command-line "[[babel]]" program to convert some or all structures in a file with multiple molecules. By default this version will convert all molecules in a file. To change this, use the -f and -l command-line options as documented in the man page.
* Isotope support, including exact masses in the "report" file format and SMILES data.
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* Isotope support, including exact masses in the "report" file format and [[SMILES]] data.
 
* Updated API documentation.
 
* Updated API documentation.
 
* Support for the Borland C++ compiler.
 
* Support for the Borland C++ compiler.
* Fixed a variety of bugs in the PDB file format support, including better bond typing.
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* Fixed a variety of bugs in the [[PDB]] file format support, including better bond typing.
* Support for output of residue information in the Sybyl Mol2 file format.
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* Support for output of residue information in the [[Sybyl mol2]] file format.
* Some support for conversion of unit cell information, both in the library and in some file formats (i.e. DMol3, Cacao).
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* Some support for conversion of unit cell information, both in the library and in some file formats (i.e. [[DMol3 coordinates|DMol3]], [[Cacao Cartesian]]).
 
* Coordinates now use double-precision floating point libraries for greater accuracy in conversions.
 
* Coordinates now use double-precision floating point libraries for greater accuracy in conversions.
 
* Fixed a variety of bugs uncovered in roundtrip testing.
 
* Fixed a variety of bugs uncovered in roundtrip testing.
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==New File Formats:==
 
==New File Formats:==
  
* Import: ShelX
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* Import: [[ShelX]]
* Export: ZINDO input
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* Export: [[Zindo]] input
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[[Category:Releases]]

Latest revision as of 12:43, 30 January 2006

Open Babel 1.100.1 was released on 2003-6-24.

What's New from 1.100.0

  • Much better bond typing overall for files converted from formats without bond information (e.g. XYZ, QM codes). Fixed some bugs in 1.100.1 and added additional improvments.
  • Support for the command-line "babel" program to convert some or all structures in a file with multiple molecules. By default this version will convert all molecules in a file. To change this, use the -f and -l command-line options as documented in the man page.
  • Isotope support, including exact masses in the "report" file format and SMILES data.
  • Updated API documentation.
  • Support for the Borland C++ compiler.
  • Fixed a variety of bugs in the PDB file format support, including better bond typing.
  • Support for output of residue information in the Sybyl mol2 file format.
  • Some support for conversion of unit cell information, both in the library and in some file formats (i.e. DMol3, Cacao Cartesian).
  • Coordinates now use double-precision floating point libraries for greater accuracy in conversions.
  • Fixed a variety of bugs uncovered in roundtrip testing.
  • Fixed a bug when attempting to perceive bond information on 2D structures.
  • Fixed several rare bugs that could cause segmentation faults.

New File Formats: