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!

Retrieved from "http://openbabel.org/wiki/Open_Babel_1.100.2"
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