Open Babel 1.100.2#

Released on 2004-02-22.

What’s new from 1.100.1#

  • Shared library (version 0:0:0) built by default on POSIX systems (e.g. Linux, BSD, Mac OS X…)

  • Fixed installation of header files. The headers in the math/ subdirectory were not installed alongside the other headers.

  • Added tools/ directory with small examples of using libopenbabel: * obgrep: Use SMARTS patterns to grep through multi-molecule files. * obfit: Use SMARTS patterns to align molecules on substructures. * obrotate: Rotate a torsional bond matching a SMARTS pattern.

  • Improved PDB support: uses HETATM records more appropriately, attempts to determine chain/residue information if not available.

  • Fixed a variety of bugs in ShelX support.

  • Added support for handling atom and molecule spin multiplicity.

  • Updated documentation – not yet complete, but significantly improved.

  • Fixed major omissions in CML readers and writers. All versions of CML are now supported (CML1/2 and array/nonArray). Also added *.bat file for roundtripping between these formats for both 2- and 3-D data. Fixed bugs in test/cmltest/cs2a.mol.cml.

  • Building and running the test-suite in a build-directory other than the source-directory is now fully supported.

  • Support for the Intel C++ Compiler on GNU/Linux.

  • Miscellaneous fixes to make it easier to compile on non-POSIX machines.

New File Formats#

-Export: Chemtool

Chemical Resource Kit (CRK) 2D and 3D Parallel Quantum Solutions (PQS)

-Import: CRK 2D and 3D