Difference between revisions of "Open Babel 1.100.1"
From Open Babel
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* 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. | + | * 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. | + | * 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. | + | * Fixed a variety of bugs in the [[PDB]] file format support, including better bond typing. |
| − | * Support for output of residue information in the Sybyl | + | * 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). | + | * 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 | + | * Import: [[ShelX]] |
| − | * Export: | + | * Export: [[Zindo]] input |
[[Category:Releases]] | [[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.
