Open Babel - The Open Source Chemistry Toolbox
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 |
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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 (pluskalm)
accepted
request 998728
from
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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