Open Babel - The Open Source Chemistry Toolbox

Edit Package openbabel

Open Babel is a chemical toolbox designed to speak the many languages of chemical data. It's an open, collaborative project allowing anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.

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Source Files
Filename Size Changed
baselibs.conf 0000000024 24 Bytes
openbabel-3.1.1-gcc-12.patch 0000001222 1.19 KB
openbabel-3.1.1-test-python3-escape-chars.patch 0000001612 1.57 KB
openbabel-3.1.1-test-python3-imports.patch 0000001792 1.75 KB
openbabel-3.1.1-version-number.patch 0000000688 688 Bytes
openbabel-3.1.1-wx-stl-compat.patch 0000001289 1.26 KB
openbabel-3.1.1.tar.gz 0036688499 35 MB
openbabel.changes 0000014703 14.4 KB
openbabel.spec 0000007521 7.34 KB
Revision 16 (latest revision is 19)
Martin Pluskal's avatar Martin Pluskal (pluskalm) accepted request 998728 from Antoine Belvire's avatar Antoine Belvire (1Antoine1) (revision 16)
- Update to version 3.1.1:
  * Fixes for packaging.
  * No features or significant bug fixes were involved.
- Changes from version 3.1.0:
  * This version represents additional API and is
    backwards-compatible with the 3.0 release.
  * For a full list of changes, see:
    https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob310.html
- Changes from version 3.0.0:
  * This release represents a major update and is strongly
    recommended for all users.
  * It also removes deprecated components and breaks the API in a
    few places. For information on migrating from the previous
    version, please see:
    https://open-babel.readthedocs.io/en/latest/UseTheLibrary/migration.html#migrating-to-3-0
  * A sample of major new features:
    + Code for handling implicit hydrogens and kekulization has
      been entirely replaced. As well as being accurate, the new
      approach is much faster.
    + Speed of reading and writing SMILES has been improved by
      more  than 50-fold.
    + Removal of the old 'babel' binary in favor of the newer
      'obabel' command-line tool.
    + New improved fragment-based 3D coordinate generation code.
    + New API for handling reactions stored as molecules (e.g.
      Reaction InChI, etc.).
    + New API for copying part of an OBMol as a substructure.
    + Support for Maestro file format.
  * For a full list of changes, see:
    https://open-babel.readthedocs.io/en/latest/ReleaseNotes/ob300.html
- Remove upstreamed patches:
  * fix_narrowing.patch
  * fix_yasara.patch
- Add patches:
  * openbabel-3.1.1-test-python3-escape-chars.patch: Fix python
    test failure (gh#openbabel/openbabel#2217).
  * openbabel-3.1.1-test-python3-imports.patch: Fix ImportError in
    python tests (gh#openbabel/openbabel!2378).
  * openbabel-3.1.1-version-number.patch: Fix version number.
  * openbabel-3.1.1-gcc-12.patch: Fix build with GCC 12
    (gh#openbabel/openbabel!2493).
  * openbabel-3.1.1-wx-stl-compat.patch: Fix GUI build against
    wxWidgets compiled with STL (gh#openbabel/openbabel!2527).
- Build against system's inchi library instead of the bundled one.
- Add maeparser-devel as build dependency: Needed for Maestro
  support.
- Update subpackages:
  * Compile and package GUI.
  * Move plugins from CLI package (i.e. main package) to library
    package: They should be available to other library clients
    without requiring the CLI tools.
  * Move data files from CLI package to library package: Some are
    required by the library, some are required by its plugins,
    let's move everything to library package for now.
- Drop __DATE__ and __TIME__ tweaks for reproducibility: These GCC
  macros now use SOURCE_DATE_EPOCH.
- Enable tests.
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