Open Babel 1.100.1

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Revision as of 21:25, 5 December 2005 by 128.253.34.140 (Talk)

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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.
  • 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