2024-07-30 21:19:04 UTC

3 files changed, 27 insertions, 11 deletions

diff --git a/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1 b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1
index 0ab749d656e0..784e6d86c7f1 100644
--- a/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1
+++ b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225-r1
@@ -1,17 +1,17 @@
 BDEPEND=dev-lang/perl doc? ( app-text/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) app-alternatives/ninja >=dev-build/cmake-3.20.5
 DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test
-DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl )
+DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl )
 DESCRIPTION=Interconverts file formats used in molecular modeling
 EAPI=8
 HOMEPAGE=https://openbabel.org/ https://github.com/openbabel/openbabel/
 INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils
-IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11
+IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 python_targets_python3_12
 KEYWORDS=amd64 ~arm ~x86 ~amd64-linux ~x86-linux ~ppc-macos
 LICENSE=GPL-2
-RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl )
-REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 ) ) test? ( inchi json !minimal wxwidgets )
+RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl )
+REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) ) test? ( inchi json !minimal wxwidgets )
 RESTRICT=!test? ( test )
 SLOT=0/7.0.0
 SRC_URI=https://github.com/openbabel/openbabel/archive/08e23f39b0cc39b4eebd937a5a2ffc1a7bac3e1b.tar.gz -> openbabel-3.1.1_p20210225.tar.gz https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg
 _eclasses_=toolchain-funcs	e56c7649b804f051623c8bc1a1c44084	multilib	c19072c3cd7ac5cb21de013f7e9832e0	flag-o-matic	e503ea5acc20410237ba33ec3f7c857d	multiprocessing	30ead54fa2e2b5f9cd4e612ffc34d0fe	ninja-utils	2df4e452cea39a9ec8fb543ce059f8d6	xdg-utils	baea6080dd821f5562d715887954c9d3	cmake	258a4691fd43b8cd5814cb1acbb3c7df	desktop	021728fdc1b03b36357dbc89489e0f0d	perl-functions	c3fca037246e877693badea0df3b0ef8	out-of-source-utils	1a9007554652a6e627edbccb3c25a439	multibuild	d67e78a235f541871c7dfe4cf7931489	python-utils-r1	8b220bbce5c119fb1d4d5c2f5588f3ea	python-r1	428f5c53276c2adc06a89108fc2f9f46	wxwidgets	9a707a3f9f1ea7aa703b1e46552291e5
-_md5_=827f2fe855e8a85b100827fa1fd377ff
+_md5_=1647cef4ecf923608c5e83b1c506d402
diff --git a/metadata/md5-cache/sci-chemistry/openbabel-9999 b/metadata/md5-cache/sci-chemistry/openbabel-9999
index 131c1af4af1b..0cc23de34e24 100644
--- a/metadata/md5-cache/sci-chemistry/openbabel-9999
+++ b/metadata/md5-cache/sci-chemistry/openbabel-9999
@@ -1,17 +1,17 @@
 BDEPEND=dev-lang/perl doc? ( app-text/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) app-alternatives/ninja >=dev-build/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl]
 DEFINED_PHASES=compile configure install postinst postrm prepare pretend setup test unpack
-DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl )
+DEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl )
 DESCRIPTION=Interconverts file formats used in molecular modeling
 EAPI=8
-HOMEPAGE=https://openbabel.org/
+HOMEPAGE=https://openbabel.org/ https://github.com/openbabel/openbabel/
 INHERIT=cmake desktop flag-o-matic perl-functions python-r1 toolchain-funcs wxwidgets xdg-utils git-r3
-IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11
+IUSE=cpu_flags_arm_neon cpu_flags_x86_sse2 cpu_flags_x86_sse4_2 doc examples +inchi json minimal openmp perl png python test wxwidgets python_targets_python3_10 python_targets_python3_11 python_targets_python3_12
 LICENSE=GPL-2
 PROPERTIES=live
-RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl )
-REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 ) ) test? ( inchi json !minimal wxwidgets )
+RDEPEND=dev-cpp/eigen:3 dev-libs/libxml2:2 sys-libs/zlib:= inchi? ( sci-libs/inchi ) json? ( >=dev-libs/rapidjson-1.1.0 ) png? ( x11-libs/cairo ) python? ( python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) ) wxwidgets? ( x11-libs/wxGTK:3.2-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl )
+REQUIRED_USE=python? ( || ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 ) ) test? ( inchi json !minimal wxwidgets )
 RESTRICT=!test? ( test )
 SLOT=0/7.0.0
 SRC_URI=https://openbabel.org/docs/dev/_static/babel130.png -> openbabel.png https://openbabel.org/OBTitle.jpg -> openbabel.jpg
 _eclasses_=toolchain-funcs	e56c7649b804f051623c8bc1a1c44084	multilib	c19072c3cd7ac5cb21de013f7e9832e0	flag-o-matic	e503ea5acc20410237ba33ec3f7c857d	multiprocessing	30ead54fa2e2b5f9cd4e612ffc34d0fe	ninja-utils	2df4e452cea39a9ec8fb543ce059f8d6	xdg-utils	baea6080dd821f5562d715887954c9d3	cmake	258a4691fd43b8cd5814cb1acbb3c7df	desktop	021728fdc1b03b36357dbc89489e0f0d	perl-functions	c3fca037246e877693badea0df3b0ef8	out-of-source-utils	1a9007554652a6e627edbccb3c25a439	multibuild	d67e78a235f541871c7dfe4cf7931489	python-utils-r1	8b220bbce5c119fb1d4d5c2f5588f3ea	python-r1	428f5c53276c2adc06a89108fc2f9f46	wxwidgets	9a707a3f9f1ea7aa703b1e46552291e5	git-r3	875eb471682d3e1f18da124be97dcc81
-_md5_=e993c1bcc1653108fde1c4a9feb22f37
+_md5_=1647cef4ecf923608c5e83b1c506d402
diff --git a/metadata/md5-cache/sci-chemistry/propka-3.5.1 b/metadata/md5-cache/sci-chemistry/propka-3.5.1
new file mode 100644
index 000000000000..fd516c6e498e
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/propka-3.5.1
@@ -0,0 +1,16 @@
+BDEPEND=test? ( dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/pytest-7.4.4[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] ) python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 ) >=dev-python/gpep517-15[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] >=dev-python/setuptools-69.0.3[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DESCRIPTION=pKa-value prediction of ionizable groups in protein and protein-ligand complexes
+EAPI=8
+HOMEPAGE=https://github.com/jensengroup/propka
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_10 python_targets_python3_11 python_targets_python3_12
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=LGPL-2.1
+RDEPEND=dev-python/numpy[python_targets_python3_10(-)?,python_targets_python3_11(-)?,python_targets_python3_12(-)?] python_targets_python3_10? ( dev-lang/python:3.10 ) python_targets_python3_11? ( dev-lang/python:3.11 ) python_targets_python3_12? ( dev-lang/python:3.12 )
+REQUIRED_USE=|| ( python_targets_python3_10 python_targets_python3_11 python_targets_python3_12 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/jensengroup/propka/archive/refs/tags/v3.5.1.tar.gz -> propka-3.5.1.gh.tar.gz
+_eclasses_=toolchain-funcs	e56c7649b804f051623c8bc1a1c44084	multilib	c19072c3cd7ac5cb21de013f7e9832e0	flag-o-matic	e503ea5acc20410237ba33ec3f7c857d	out-of-source-utils	1a9007554652a6e627edbccb3c25a439	multibuild	d67e78a235f541871c7dfe4cf7931489	multiprocessing	30ead54fa2e2b5f9cd4e612ffc34d0fe	ninja-utils	2df4e452cea39a9ec8fb543ce059f8d6	python-utils-r1	8b220bbce5c119fb1d4d5c2f5588f3ea	python-r1	428f5c53276c2adc06a89108fc2f9f46	distutils-r1	ac3ce68c875c9b392338dcd64f7feb73
+_md5_=5449bec7e912fc71489169699c090921