Atri Bhattacharya
0ef6d90ac0
OBS-URL: https://build.opensuse.org/package/show/science/openbabel?expand=0&rev=22
235 lines
8.4 KiB
RPMSpec
235 lines
8.4 KiB
RPMSpec
#
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# spec file for package openbabel
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#
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# Copyright (c) 2023 SUSE LLC
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#
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# All modifications and additions to the file contributed by third parties
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# remain the property of their copyright owners, unless otherwise agreed
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# upon. The license for this file, and modifications and additions to the
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# file, is the same license as for the pristine package itself (unless the
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# license for the pristine package is not an Open Source License, in which
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# case the license is the MIT License). An "Open Source License" is a
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# license that conforms to the Open Source Definition (Version 1.9)
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# published by the Open Source Initiative.
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# Please submit bugfixes or comments via https://bugs.opensuse.org/
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#
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# Allow disabling maestro (.mae) file support (enabled by default)
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%bcond_without maestro
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# Allow disabling GUI build (enabled by default)
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%bcond_without gui
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# Upstream version is "openbabel-major-minor-patch" instead of "major.minor.patch"
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%define upstream_version openbabel-3-1-1
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# The major ABI version of the shared library
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%define abiver 7
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Name: openbabel
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Version: 3.1.1
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Release: 0
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Summary: A chemistry toolbox
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License: GPL-2.0-only
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Group: Development/Libraries/C and C++
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URL: https://openbabel.org
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Source0: https://github.com/openbabel/openbabel/archive/%{upstream_version}/%{name}-%{version}.tar.gz
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-test-python3-escape-chars.patch -- Fix test failure with python3 (gh#openbabel/openbabel#2217)
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Patch0: openbabel-3.1.1-test-python3-escape-chars.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-test-python3-imports.patch -- Fix ImportError in python3 tests (gh#openbabel/openbabel!2378)
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Patch1: openbabel-3.1.1-test-python3-imports.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-version-number.patch -- Fix version number
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Patch2: openbabel-3.1.1-version-number.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-gcc-12.patch -- Fix build with GCC 12 (gh#openbabel/openbabel!2493)
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Patch3: openbabel-3.1.1-gcc-12.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-wx-stl-compat.patch -- Fix build with wxWidgets using STL (gh#openbabel/openbabel!2527)
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Patch4: openbabel-3.1.1-wx-stl-compat.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-std-binary-function.patch -- part of github.com/openbabel/openbabel/pull/2464
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Patch5: openbabel-3.1.1-std-binary-function.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-std-bind1st.patch -- github.com/openbabel/openbabel/pull/2001
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Patch6: openbabel-3.1.1-std-bind1st.patch
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# PATCH-FIX-UPSTREAM openbabel-3.1.1-std-bind2nd.patch -- github.com/openbabel/openbabel/pull/2569
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Patch7: openbabel-3.1.1-std-bind2nd.patch
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# PATCH-FIX-UPSTREAM openbabel-cmake-4.patch -- github.com/openbabel/openbabel/pull/2784
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Patch8: openbabel-cmake-4.patch
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# ensure previous cmake behaviour to fix test failures
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Patch9: openbabel-cmake-4-exports.patch
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BuildRequires: cmake >= 3.1
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BuildRequires: gcc-c++
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BuildRequires: inchi-devel >= 1.04
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BuildRequires: ninja
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BuildRequires: pkgconfig
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BuildRequires: swig >= 2.0
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BuildRequires: python3-setuptools
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BuildRequires: pkgconfig(RapidJSON) >= 1.1.0
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BuildRequires: pkgconfig(cairo)
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BuildRequires: pkgconfig(eigen3) >= 2.91.0
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BuildRequires: pkgconfig(libxml-2.0)
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BuildRequires: pkgconfig(python3)
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BuildRequires: pkgconfig(zlib)
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%if %{with gui}
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BuildRequires: wxWidgets-devel >= 2.8
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%endif
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%if %{with maestro}
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BuildRequires: maeparser-devel >= 1.2.3
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%endif
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%description
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Open Babel is a chemical toolbox understanding many formats of
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chemical data. It allows to search, convert, analyze, or store data
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from molecular modeling, chemistry, solid-state materials,
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biochemistry, or related areas.
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This package contains the command-line utility, which is intended to
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be used as a replacement for the original babel program, to translate
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between various chemical file formats as well as a wide variety of
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utilities to foster development of other open source scientific
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software.
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%if %{with gui}
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%package gui
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Summary: Graphical User Interface for Open Babel, a chemical toolbox
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Group: Productivity/Scientific/Chemistry
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%description gui
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Open Babel is a chemical toolbox understanding many formats of
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chemical data. It allows to search, convert, analyze, or store data
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from molecular modeling, chemistry, solid-state materials,
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biochemistry, or related areas.
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This package contains a graphical interface for Open Babel.
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%endif
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%package -n libopenbabel%{abiver}
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Summary: Component library of Open Babel, a chemistry toolbox
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Group: System/Libraries
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%description -n libopenbabel%{abiver}
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Open Babel is a chemical toolbox understanding many formats of
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chemical data. It allows to search, convert, analyze, or store data
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from molecular modeling, chemistry, solid-state materials,
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biochemistry, or related areas.
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This package contains the shared library of Open Babel.
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%package -n python3-openbabel
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Summary: Python bindings for Open Babel, a chemistry toolbox
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Group: Productivity/Scientific/Chemistry
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%description -n python3-openbabel
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Open Babel is a chemical toolbox understanding many formats of
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chemical data. It allows to search, convert, analyze, or store data
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from molecular modeling, chemistry, solid-state materials,
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biochemistry, or related areas.
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This package contains the Python bindings of Open Babel.
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%package devel
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Summary: Development files for Open Babel
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Group: Development/Libraries/C and C++
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Requires: libopenbabel%{abiver} = %{version}
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Requires: pkgconfig(zlib)
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Provides: libopenbabel-devel = %{version}
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Obsoletes: libopenbabel-devel < %{version}
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%description devel
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Open Babel is a chemical toolbox understanding many formats of
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chemical data. It allows to search, convert, analyze, or store data
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from molecular modeling, chemistry, solid-state materials,
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biochemistry, or related areas.
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%prep
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%autosetup -p1 -n "%{name}-%{upstream_version}"
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%build
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%define __builder ninja
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%cmake \
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-DRUN_SWIG=ON \
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-DPYTHON_BINDINGS=ON \
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-DPYTHON_EXECUTABLE=%{_bindir}/python3 \
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-DOPENBABEL_USE_SYSTEM_INCHI=ON \
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%{?with_maestro:-DWITH_MAEPARSER=ON} \
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-ULIB_INSTALL_DIR \
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-Wno-dev
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%cmake_build
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%install
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%cmake_install
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%post -n libopenbabel%{abiver} -p /sbin/ldconfig
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%postun -n libopenbabel%{abiver} -p /sbin/ldconfig
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%check
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## disable test_align_{4,5}, known to fail w/ gcc-15
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## cf. gh#openbabel/openbabel/issues/2766 and ..../2799
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%if 0%{?suse_version} > 1600
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%ifarch x86_64 aarch64 %{power64}
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## multiple --exclude-regex options do not work...
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%define test_filter_add |test_align_(4|5)
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%endif
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%endif
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%ifarch aarch64 %{power64} riscv64
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# See gh#openbabel/openbabel/266, gh#openbabel/openbabel#2246
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%global test_filter --exclude-regex "(test_regressions_1|test_regressions_221|test_regressions_228|inchiSteffen_PubChem.smi_Test|pytest_sym|pybindtest_obconv_writers|pybindtest_bindings%{?test_filter_add})"
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%else
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# Some test failures on Tumbleweed apparently linked to slight changes in floating point value outputs.
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# They look harmless - maybe float comparison margin is just not big enough - and may be linked to newer rapidjson.
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%if 0%{?suse_version} > 1500
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%ifarch %{ix86}
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%global test_filter --exclude-regex "(pybindtest_obconv_writers|test_cifspacegroup_11|pybindtest_bindings)"
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%else
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%global test_filter --exclude-regex "pybindtest_obconv_writers%{?test_filter_add}"
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%endif
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%endif
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%endif
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%ifarch riscv64
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%global test_filter --timeout 3000 %{?test_filter}
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%endif
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%ctest %{?test_filter}
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%files
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%{_bindir}/roundtrip
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%{_bindir}/ob*
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%{_mandir}/man1/*
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%exclude %{_bindir}/obgui
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%exclude %{_mandir}/man1/obgui.1*
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%if %{with gui}
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%files gui
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%{_bindir}/obgui
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%{_mandir}/man1/obgui.1%{?ext_man}
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%dir %{_datadir}/openbabel
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%dir %{_datadir}/openbabel/%{version}
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%{_datadir}/openbabel/%{version}/splash.png
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%endif
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%files -n libopenbabel%{abiver}
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%{_libdir}/libopenbabel.so.%{abiver}
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%{_libdir}/libopenbabel.so.%{abiver}.0.0
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# Library plugins
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%dir %{_libdir}/openbabel
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%{_libdir}/openbabel/%{version}
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# Data files needed by either the library or its plugins
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%dir %{_datadir}/openbabel
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%{_datadir}/openbabel/%{version}
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%exclude %{_datadir}/openbabel/%{version}/splash.png
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%files devel
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%dir %{_libdir}/cmake/openbabel3
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%{_includedir}/openbabel3
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%{_libdir}/cmake/openbabel3/OpenBabel3Config.cmake
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%{_libdir}/cmake/openbabel3/OpenBabel3ConfigVersion.cmake
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%{_libdir}/cmake/openbabel3/OpenBabel3_EXPORTS*.cmake
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%{_libdir}/libopenbabel.so
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%{_libdir}/pkgconfig/openbabel-3.pc
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%files -n python3-openbabel
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%{python3_sitearch}/openbabel
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%changelog
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