Open Babel 1.100.2

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Open Babel 1.100.2 was released on 2004-2-22.

Release Notice

The Open Babel team is pleased to announce the release of Open Babel 1.100.2, the latest stable release of the free, open-source replacement for the Babel chemistry file translation program and chemistry library.

This release fixes a number of important bugs in the 1.100.1 release and represents the first release of a supported shared libopenbabel library under the GPL for developers. For users, this has facilitated the production of a number of handy "obtools" for various chemical tasks.

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 API 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 tests 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
    • PQS

A big "thanks" to all who helped contribute to this release, especially those reporting bugs, suggesting features, and donating files to the test suite. All of this is greatly appreciated!

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