Open Babel 1.100.1#

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).

  • 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