Open Babel 1.100.1
From Open Babel
Revision as of 20:25, 5 December 2005 by 18.104.22.168
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).
- 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:
- Import: ShelX
- Export: ZINDO input