diff --git a/README.md b/README.md index d8eddf6..6fd8026 100644 --- a/README.md +++ b/README.md @@ -1,2 +1,4 @@ # openbabel2 +OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry. + diff --git a/openbabel-2.3.2-gcc-6.1.0.patch b/openbabel-2.3.2-gcc-6.1.0.patch new file mode 100644 index 0000000..5602b5d --- /dev/null +++ b/openbabel-2.3.2-gcc-6.1.0.patch @@ -0,0 +1,36 @@ +diff -ru openbabel-2.3.2.patched/include/openbabel/alias.h openbabel-2.3.2/include/openbabel/alias.h +--- openbabel-2.3.2.patched/include/openbabel/alias.h 2016-08-04 12:35:49.111515096 +0200 ++++ openbabel-2.3.2/include/openbabel/alias.h 2010-09-07 19:07:53.000000000 +0200 +@@ -115,7 +115,7 @@ + } + bool FromNameLookup(OBMol& mol, const unsigned int atomindex); + #ifdef HAVE_SHARED_POINTER +- typedef std::vector< std::pair > > SmartsTable; ++ typedef std::vector< std::pair > > SmartsTable; + static bool LoadFile(SmartsTable& smtable); + #endif + }; +diff -ru openbabel-2.3.2.patched/include/openbabel/shared_ptr.h openbabel-2.3.2/include/openbabel/shared_ptr.h +--- openbabel-2.3.2.patched/include/openbabel/shared_ptr.h 2016-08-04 12:34:32.386554217 +0200 ++++ openbabel-2.3.2/include/openbabel/shared_ptr.h 2011-10-12 22:24:02.000000000 +0200 +@@ -21,7 +21,7 @@ + #define shared_ptr boost::shared_ptr + #else + #include +- #if __GNUC__ == 4 //&& __GNUC_MINOR__ < 3 removed at the suggestion of Konstantin Tokarev ++ #if __GNUC__ >= 4 //&& __GNUC_MINOR__ < 3 removed at the suggestion of Konstantin Tokarev + #include + #endif + using std::tr1::shared_ptr; +diff -ru openbabel-2.3.2.patched/src/alias.cpp openbabel-2.3.2/src/alias.cpp +--- openbabel-2.3.2.patched/src/alias.cpp 2016-08-04 12:36:42.821486062 +0200 ++++ openbabel-2.3.2/src/alias.cpp 2012-10-05 22:17:36.000000000 +0200 +@@ -270,7 +270,7 @@ + //OBSmartsPattern objects are not copyable without complications, + //so reference semantics used. + +- shared_ptr psp(new OBSmartsPattern); ++ std::tr1::shared_ptr psp(new OBSmartsPattern); + psp->Init(ssmarts.str()); + smtable.push_back(make_pair(vec[0], psp)); + } diff --git a/openbabel-2.4.1-pkgconfig.patch b/openbabel-2.4.1-pkgconfig.patch new file mode 100644 index 0000000..e49f090 --- /dev/null +++ b/openbabel-2.4.1-pkgconfig.patch @@ -0,0 +1,10 @@ +diff -Nru openbabel-2.4.1.orig/openbabel-2.0.pc.cmake openbabel-2.4.1/openbabel-2.0.pc.cmake +--- openbabel-2.4.1.orig/openbabel-2.0.pc.cmake 2020-05-16 11:56:40.000000000 +0200 ++++ openbabel-2.4.1/openbabel-2.0.pc.cmake 2020-05-16 15:26:32.635000000 +0200 +@@ -7,5 +7,5 @@ + Name: Open Babel library + Description: libopenbabel + Version: @BABEL_VERSION@ +-Libs: -L${libdir} -lopenbabel ++Libs: -L${libdir} -lopenbabel-2 + Cflags: -I${pkgincludedir} diff --git a/openbabel2.spec b/openbabel2.spec new file mode 100644 index 0000000..7ff8b64 --- /dev/null +++ b/openbabel2.spec @@ -0,0 +1,152 @@ +%define apiver 2.0 +%define minver %(echo %version | cut -d. -f 2-) +%define gitver %(echo %version | tr . -) +Name: openbabel2 +Version: 2.4.1 +Release: 2mamba +Summary: Chemistry file translation program +Group: Applications/Educational +Vendor: openmamba +Distribution: openmamba +Packager: Silvan Calarco +URL: http://downloads.sourceforge.net/sourceforge/openbabel/ +Source: https://github.com/openbabel/openbabel.git/openbabel-%{gitver}/openbabel-%{version}.tar.bz2 +#http://downloads.sourceforge.net/openbabel/openbabel-%{version}.tar.gz +Patch0: openbabel-2.3.2-gcc-6.1.0.patch +Patch1: openbabel-2.4.1-pkgconfig.patch +License: GPL +## AUTOBUILDREQ-BEGIN +BuildRequires: glibc-devel +BuildRequires: ldconfig +BuildRequires: libcairo-devel +BuildRequires: libgcc +BuildRequires: libstdc++6-devel +BuildRequires: libtirpc-devel +BuildRequires: libwxBase-unicode-devel +BuildRequires: libwxGTK-unicode-devel +BuildRequires: libxml2-devel +BuildRequires: libz-devel +## AUTOBUILDREQ-END +Requires: lib%{name} = %{version}-%{release} +BuildRoot: %{_tmppath}/%{name}-%{version}-root + +%description +OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry. + +%package -n lib%{name} +Summary: Shared libraries for %{name} +Group: System/Libraries + +%description -n lib%{name} +OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry. +This package contains the shared libraries provided by %{name}. + +%package -n lib%{name}-devel +Summary: Devel package for %{name} +Group: Development/Libraries +Requires: lib%{name} = %{version}-%{release} + +%description -n lib%{name}-devel +OpenBabel is a project designed to pick up where Babel left off, as a cross-platform program and library designed to interconvert between many file formats used in molecular modeling and computational chemistry. +This package contains static libraries and header files needed for development. + +%debug_package + +%prep +%setup -q -n openbabel-%{version} +#-D -T +#%patch0 -p1 +%patch1 -p1 + +%build +%cmake \ + -DCMAKE_SHARED_LINKER_FLAGS="-ltirpc" \ + -DwxWidgets_CONFIG_EXECUTABLE=%{_bindir}/wx-config-unicode \ + -DWITH_INCHI=OFF + +%make + +%install +[ "%{buildroot}" != / ] && rm -rf %{buildroot} +%makeinstall + +mv %{buildroot}%{_libdir}/libopenbabel.so %{buildroot}%{_libdir}/libopenbabel-2.so + +%clean +[ "%{buildroot}" != / ] && rm -rf %{buildroot} + +%post -p /sbin/ldconfig +%postun -p /sbin/ldconfig + +%files +%defattr(-,root,root) +#%{_bindir}/OBGUI +%{_bindir}/babel +%{_bindir}/ob* +%{_bindir}/roundtrip +%{_datadir}/openbabel/* +%{_mandir}/man1/babel.1* +%{_mandir}/man1/ob*.1* +%{_mandir}/man1/roundtrip.1* +%doc AUTHORS COPYING +# ChangeLog NEWS README THANKS + +%files -n lib%{name} +%defattr(-,root,root) +#%{_libdir}/libinchi.so.* +%{_libdir}/libopenbabel.so.* +%dir %{_libdir}/openbabel +%{_libdir}/openbabel/*/*.so +#%{_libdir}/libinchi.so + +%files -n lib%{name}-devel +%defattr(-,root,root) +%{_includedir}/inchi/inchi_api.h +%dir %{_includedir}/openbabel-%{apiver} +%dir %{_includedir}/openbabel-%{apiver}/openbabel +%{_includedir}/openbabel-%{apiver}/openbabel/*.h +%dir %{_includedir}/openbabel-%{apiver}/openbabel/json +%{_includedir}/openbabel-%{apiver}/openbabel/json/*.h +%dir %{_includedir}/openbabel-%{apiver}/openbabel/math +%{_includedir}/openbabel-%{apiver}/openbabel/math/*.h +%dir %{_includedir}/openbabel-%{apiver}/openbabel/stereo +%{_includedir}/openbabel-%{apiver}/openbabel/stereo/*.h +%{_includedir}/openbabel-%{apiver}/openbabel/*.h +%dir %{_libdir}/cmake/openbabel2 +%{_libdir}/libopenbabel-2.so +%{_libdir}/cmake/openbabel2/OpenBabel2*.cmake +%{_libdir}/pkgconfig/*.pc + +%changelog +* Sat May 16 2020 Silvan Calarco 2.4.1-2mamba +- added pkgconfig patch + +* Sat May 16 2020 Silvan Calarco 2.4.1-1mamba +- update to 2.4.1 + +* Thu Aug 04 2016 Silvan Calarco 2.3.2.20160804git-1mamba +- update to 2.3.2.20160804git + +* Thu Aug 04 2016 Silvan Calarco 2.3.2-2mamba +- rebuilt with gcc 6.1.0 + +* Fri Dec 28 2012 Automatic Build System 2.3.2-1mamba +- automatic version update by autodist + +* Fri Mar 04 2011 Automatic Build System 2.3.0-1mamba +- automatic update by autodist + +* Tue Aug 04 2009 Automatic Build System 2.2.3-1mamba +- automatic update by autodist + +* Fri Jul 17 2009 Automatic Build System 2.2.2-1mamba +- automatic update by autodist + +* Sun Mar 22 2009 Silvan Calarco 2.2.1-1mamba +- automatic update by autodist + +* Mon Oct 13 2008 gil 2.2.0-1mamba +- update to 2.2.0 + +* Tue Aug 30 2005 Massimo Pintore 1.100.2-1qilnx +- package created by autospec