forked from pool/openbabel
Martin Pluskal
b71a8dcf47
- 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.
OBS-URL: https://build.opensuse.org/request/show/998728
OBS-URL: https://build.opensuse.org/package/show/science/openbabel?expand=0&rev=16
40 lines
1.6 KiB
Diff
40 lines
1.6 KiB
Diff
From 7de27f309db5f7ec026ef5c5235e5b33bf7d1a85 Mon Sep 17 00:00:00 2001
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From: John Bollinger <John.Bollinger@StJude.org>
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Date: Thu, 14 May 2020 08:46:40 -0500
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Subject: [PATCH] Fix test failure with Python 3
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When run with Python 3.6, test/testdistgeom.py fails with a SyntaxError
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about a malformed character escape. This arises from a failure to escape
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literal backslash characters in single-quoted SMILES strings (several
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occurrences). Python 2 accepts this and does the right things with it,
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but Python 3 rejects it.
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Fixes #2217
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---
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test/testdistgeom.py | 10 +++++-----
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1 file changed, 5 insertions(+), 5 deletions(-)
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diff --git a/test/testdistgeom.py b/test/testdistgeom.py
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index 0fa5adb576..fc3a7515b9 100644
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--- a/test/testdistgeom.py
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+++ b/test/testdistgeom.py
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@@ -42,13 +42,13 @@ def testSMItoSMI(self):
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'C1CC[C@H]2[C@@H](C1)CCCC2', # cis-decalin
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'C1CC[C@@H]2[C@@H](C1)CCCC2', # trans-decalin
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'[C@H]1(NC[C@H]2[C@H]1N2)OC',
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- 'Clc1cccc(Cl)c1\C=N\NC(=O)c1cccs1',
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- 'O=C1NC(=S)S\C1=C/c1ccco1',
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+ 'Clc1cccc(Cl)c1\\C=N\\NC(=O)c1cccs1',
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+ 'O=C1NC(=S)S\\C1=C/c1ccco1',
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'S=C1NC(=O)/C(=C/c2ccco2)/S1',
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- 'O=C1NC(=S)N\C1=C\c1ccncc1',
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+ 'O=C1NC(=S)N\\C1=C\\c1ccncc1',
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'S=C1NC(=O)C(=C)N1',
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- 'CC(=O)N\N=C\c1ccncc1',
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- 'N/N=c/1\sc2c(n1C)cccc2',
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+ 'CC(=O)N\\N=C\\c1ccncc1',
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+ 'N/N=c/1\\sc2c(n1C)cccc2',
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'OCCN/C=C\\1/C(=NN(C1=O)c1ccccc1)C',
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'Cc1ccc(o1)/C=C/C=O',
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# disabled to make test run faster:
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