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-rw-r--r--metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.0-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/MDAnalysis-1.0.016
-rw-r--r--metadata/md5-cache/sci-chemistry/MDAnalysis-2.0.016
-rw-r--r--metadata/md5-cache/sci-chemistry/ParmEd-3.4.316
-rw-r--r--metadata/md5-cache/sci-chemistry/aqua-3.2-r315
-rw-r--r--metadata/md5-cache/sci-chemistry/autodock-4.2.613
-rw-r--r--metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r114
-rw-r--r--metadata/md5-cache/sci-chemistry/avogadro2-1.95.117
-rw-r--r--metadata/md5-cache/sci-chemistry/bodr-1010
-rw-r--r--metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r211
-rw-r--r--metadata/md5-cache/sci-chemistry/chemex-2021.4.0_p617
-rw-r--r--metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r414
-rw-r--r--metadata/md5-cache/sci-chemistry/chemtool-1.6.1415
-rw-r--r--metadata/md5-cache/sci-chemistry/clashlist-3.17-r111
-rw-r--r--metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r111
-rw-r--r--metadata/md5-cache/sci-chemistry/dssp-2.2.1-r313
-rw-r--r--metadata/md5-cache/sci-chemistry/dssp-3.0.1115
-rw-r--r--metadata/md5-cache/sci-chemistry/dssp-4.0.313
-rw-r--r--metadata/md5-cache/sci-chemistry/dssp-4.0.413
-rw-r--r--metadata/md5-cache/sci-chemistry/easychem-0.6-r114
-rw-r--r--metadata/md5-cache/sci-chemistry/elem-1.0.3-r213
-rw-r--r--metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/gelemental-2.0.116
-rw-r--r--metadata/md5-cache/sci-chemistry/gnome-chemistry-utils-0.14.17_p6-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/gperiodic-3.0.315
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2018.8-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2019.6-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2019.6-r216
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2020.4-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2020.716
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2021.3-r116
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2021.516
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2021.999915
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2022.116
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2022.216
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-2022.999915
-rw-r--r--metadata/md5-cache/sci-chemistry/gromacs-999915
-rw-r--r--metadata/md5-cache/sci-chemistry/ksdssp-040728-r114
-rw-r--r--metadata/md5-cache/sci-chemistry/mdtraj-1.9.417
-rw-r--r--metadata/md5-cache/sci-chemistry/mdtraj-1.9.717
-rw-r--r--metadata/md5-cache/sci-chemistry/modeller-9.2517
-rw-r--r--metadata/md5-cache/sci-chemistry/molden-5.514
-rw-r--r--metadata/md5-cache/sci-chemistry/molden-6.9-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/moldy-2.16e-r213
-rw-r--r--metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r117
-rw-r--r--metadata/md5-cache/sci-chemistry/molmol-2k_p2-r513
-rw-r--r--metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/mopac7-1.15-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r415
-rw-r--r--metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r110
-rw-r--r--metadata/md5-cache/sci-chemistry/mustang-3.2.211
-rw-r--r--metadata/md5-cache/sci-chemistry/namd-2.1014
-rw-r--r--metadata/md5-cache/sci-chemistry/nmrglue-0.717
-rw-r--r--metadata/md5-cache/sci-chemistry/numbat-0.999-r214
-rw-r--r--metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p2021022517
-rw-r--r--metadata/md5-cache/sci-chemistry/openbabel-999917
-rw-r--r--metadata/md5-cache/sci-chemistry/pdbcat-1.3-r112
-rw-r--r--metadata/md5-cache/sci-chemistry/pdbcns-2.0.01050410
-rw-r--r--metadata/md5-cache/sci-chemistry/pdbmat-3.89-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/prekin-6.51.081122-r114
-rw-r--r--metadata/md5-cache/sci-chemistry/probe-2.13.11090912
-rw-r--r--metadata/md5-cache/sci-chemistry/procheck-3.5.4-r315
-rw-r--r--metadata/md5-cache/sci-chemistry/propka-3.4.016
-rw-r--r--metadata/md5-cache/sci-chemistry/psi-3.4.0-r216
-rw-r--r--metadata/md5-cache/sci-chemistry/pymol-2.5.017
-rw-r--r--metadata/md5-cache/sci-chemistry/pymol-2.5.0-r117
-rw-r--r--metadata/md5-cache/sci-chemistry/raster3d-3.0.615
-rw-r--r--metadata/md5-cache/sci-chemistry/suitename-0.3.07062811
-rw-r--r--metadata/md5-cache/sci-chemistry/surf-1.012
-rw-r--r--metadata/md5-cache/sci-chemistry/theseus-3.3.0-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/threeV-1.2-r112
-rw-r--r--metadata/md5-cache/sci-chemistry/tinker-8.2.115
-rw-r--r--metadata/md5-cache/sci-chemistry/tm-align-20150914-r115
-rw-r--r--metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha5518
-rw-r--r--metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha5718
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-202217
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-999916
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-csg-1.6.416
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-csg-2021.216
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-csgapps-1.6.414
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-xtp-1.6.414
-rw-r--r--metadata/md5-cache/sci-chemistry/votca-xtp-2021.216
-rw-r--r--metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r114
-rw-r--r--metadata/md5-cache/sci-chemistry/xds-bin-2017093010
-rw-r--r--metadata/md5-cache/sci-chemistry/xyza2pipe-2012100111
85 files changed, 1245 insertions, 0 deletions
diff --git a/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.0-r1 b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.0-r1
new file mode 100644
index 000000000000..67029c46f790
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/GromacsWrapper-0.8.0-r1
@@ -0,0 +1,16 @@
+BDEPEND=dev-python/six[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] sci-libs/numkit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] test? ( >=dev-python/pandas-0.17[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) test? ( dev-python/six[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] sci-libs/numkit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/pytest-7.1.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?]
+DEFINED_PHASES=compile configure install prepare test unpack
+DESCRIPTION=Python framework for Gromacs
+EAPI=7
+HOMEPAGE=https://gromacswrapper.readthedocs.io
+INHERIT=distutils-r1 vcs-snapshot
+IUSE=test python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86
+LICENSE=GPL-3 LGPL-3
+RDEPEND=dev-python/six[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] sci-libs/numkit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/Becksteinlab/GromacsWrapper/archive/release-0.8.0.tar.gz -> GromacsWrapper-0.8.0.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62 vcs-snapshot 19dc666868420457132a7514d4621476
+_md5_=488ae7cbcc578e8701d473e8f3cc3bfe
diff --git a/metadata/md5-cache/sci-chemistry/MDAnalysis-1.0.0 b/metadata/md5-cache/sci-chemistry/MDAnalysis-1.0.0
new file mode 100644
index 000000000000..a4b6c131d8e6
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/MDAnalysis-1.0.0
@@ -0,0 +1,16 @@
+BDEPEND=>=dev-python/numpy-1.13.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/netcdf4-python[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/mock[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/duecredit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/six-1.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] test? ( >=dev-python/numpy-1.13.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/netcdf4-python[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/mock[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/duecredit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/six-1.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/nose-1.3.7_p20211111_p1-r1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DESCRIPTION=A python library to analyze and manipulate molecular dynamics trajectories
+EAPI=7
+HOMEPAGE=https://www.mdanalysis.org
+INHERIT=distutils-r1
+IUSE=test test python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=>=dev-python/numpy-1.13.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/netcdf4-python[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/mock[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/duecredit[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/six-1.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=mirror://pypi/M/MDAnalysis/MDAnalysis-1.0.0.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=e07b9d991b0ebdc5253eec932ecf80ed
diff --git a/metadata/md5-cache/sci-chemistry/MDAnalysis-2.0.0 b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.0.0
new file mode 100644
index 000000000000..e557a929194e
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/MDAnalysis-2.0.0
@@ -0,0 +1,16 @@
+BDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/threadpoolctl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] test? ( >=dev-python/numpy-1.16.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/threadpoolctl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/nose-1.3.7_p20211111_p1-r1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DESCRIPTION=A python library to analyze and manipulate molecular dynamics trajectories
+EAPI=8
+HOMEPAGE=https://www.mdanalysis.org
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=>=dev-python/numpy-1.16.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/scipy-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=sci-biology/biopython-1.71[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/networkx-1.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/GridDataFormats-0.4.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/joblib-0.12[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/matplotlib-1.5.1[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/mmtf-python-1.0.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/tqdm-4.43.0[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/gsd-1.9.3[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/threadpoolctl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=test !test? ( test )
+SLOT=0
+SRC_URI=mirror://pypi/M/MDAnalysis/MDAnalysis-2.0.0.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=ee1c9d9dd59c78af672cdcd2522e7f83
diff --git a/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3 b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3
new file mode 100644
index 000000000000..7d50c43b57ab
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/ParmEd-3.4.3
@@ -0,0 +1,16 @@
+BDEPEND=test? ( >=dev-python/pytest-7.1.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DESCRIPTION=Parameter and topology file editor and molecular mechanical simulator engine
+EAPI=8
+HOMEPAGE=https://parmed.github.io/ParmEd/html/index.html
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64
+LICENSE=LGPL-2
+RDEPEND=python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/ParmEd/ParmEd/archive/refs/tags/3.4.3.tar.gz -> ParmEd-3.4.3.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=77692821f30ef48205d108cdfb1a6b77
diff --git a/metadata/md5-cache/sci-chemistry/aqua-3.2-r3 b/metadata/md5-cache/sci-chemistry/aqua-3.2-r3
new file mode 100644
index 000000000000..72f1e7fcd98d
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/aqua-3.2-r3
@@ -0,0 +1,15 @@
+DEFINED_PHASES=compile install nofetch prepare setup
+DEPEND=app-shells/tcsh virtual/fortran
+DESCRIPTION=Program suite in this distribution calculates restraint violations
+EAPI=6
+HOMEPAGE=http://www.biochem.ucl.ac.uk/~roman/procheck/procheck.html
+INHERIT=fortran-2 toolchain-funcs
+IUSE=doc examples
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=procheck
+RDEPEND=sci-chemistry/procheck virtual/fortran
+RESTRICT=fetch
+SLOT=0
+SRC_URI=aqua3.2.tar.gz doc? ( aqua-3.2-nmr_manual.tar.gz )
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 desktop 22952d8f27cac191d75529d4c38e6bfa edos2unix 33e347e171066657f91f8b0c72ec8773 estack 055c42df72f76a4f45ec92b35e83cd56 epatch 447396341f5f896d722e435a06f87a4f ltprune 97143780d341cc8d8f1d4c6187a36d29 preserve-libs a8e50acee31b5759b4df1f7707cae54b strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 vcs-clean d271b7bc7e6a009758d7d4ef749174e3 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 fortran-2 72d28c6872beb1e7cb99684b0ae4715d
+_md5_=448c80984b2fce68c6d5bef34cf480bc
diff --git a/metadata/md5-cache/sci-chemistry/autodock-4.2.6 b/metadata/md5-cache/sci-chemistry/autodock-4.2.6
new file mode 100644
index 000000000000..247fdbb928e3
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/autodock-4.2.6
@@ -0,0 +1,13 @@
+BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=compile configure install postinst prepare
+DESCRIPTION=A suite of automated docking tools
+EAPI=7
+HOMEPAGE=http://autodock.scripps.edu/
+INHERIT=autotools readme.gentoo-r1
+IUSE=examples openmp
+KEYWORDS=~amd64 ~x86
+LICENSE=GPL-2
+SLOT=0
+SRC_URI=http://autodock.scripps.edu/downloads/autodock-registration/tars/dist426/autodocksuite-4.2.6-src.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 readme.gentoo-r1 b776ad4b42f564c406a95c41ccb42c55
+_md5_=d7668bb3320103bf68b0e5508795e623
diff --git a/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1 b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1
new file mode 100644
index 000000000000..65d44b92bfdb
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/autodock_vina-1.1.2-r1
@@ -0,0 +1,14 @@
+DEFINED_PHASES=compile configure install prepare
+DEPEND=dev-libs/boost:=[threads(+)]
+DESCRIPTION=Program for drug discovery, molecular docking and virtual screening
+EAPI=7
+HOMEPAGE=http://vina.scripps.edu/
+INHERIT=flag-o-matic toolchain-funcs
+IUSE=debug
+KEYWORDS=amd64 x86
+LICENSE=Apache-2.0
+RDEPEND=dev-libs/boost:=[threads(+)]
+SLOT=0
+SRC_URI=http://vina.scripps.edu/download/autodock_vina_1_1_2.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5
+_md5_=bf9f0ccb6ff91d9c5e39926a82a79331
diff --git a/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1 b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1
new file mode 100644
index 000000000000..99bef2f00299
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/avogadro2-1.95.1
@@ -0,0 +1,17 @@
+BDEPEND=doc? ( app-doc/doxygen media-gfx/graphviz ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst postrm preinst prepare test unpack
+DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue ) dev-cpp/eigen:3 test? ( dev-qt/qttest:5 )
+DESCRIPTION=Advanced molecule editor and visualizer 2
+EAPI=8
+HOMEPAGE=https://www.openchemistry.org/
+IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info
+INHERIT=desktop docs cmake xdg
+IUSE=rpc test vtk doc
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=BSD GPL-2+
+RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtwidgets:5 >=sci-libs/avogadrolibs-1.95.1[qt5,vtk?] sci-libs/hdf5:= rpc? ( sci-chemistry/molequeue )
+RESTRICT=test
+SLOT=0
+SRC_URI=https://github.com/OpenChemistry/avogadroapp/archive/1.95.1.tar.gz -> avogadro2-1.95.1.tar.gz https://github.com/OpenChemistry/avogadro-i18n/archive/3b8a86cc37e988b043d1503d2f11068389b0aca3.tar.gz -> avogadro2-1.95.1-i18n.tar.gz
+_eclasses_=desktop 22952d8f27cac191d75529d4c38e6bfa docs 8ed2a8a28ff109e7a3582c9abb7fe327 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d xdg 6024fbc93167fad782e2032933654857
+_md5_=63852b6e1a0d593b6df49dc2b1b457f0
diff --git a/metadata/md5-cache/sci-chemistry/bodr-10 b/metadata/md5-cache/sci-chemistry/bodr-10
new file mode 100644
index 000000000000..e85234d6f329
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/bodr-10
@@ -0,0 +1,10 @@
+BDEPEND=dev-libs/libxslt
+DEFINED_PHASES=prepare
+DESCRIPTION=The Blue Obelisk Data Repository listing element and isotope properties
+EAPI=8
+HOMEPAGE=https://sourceforge.net/projects/bodr
+KEYWORDS=~amd64 ~x86 ~ppc-macos
+LICENSE=MIT
+SLOT=0
+SRC_URI=mirror://sourceforge/bodr/bodr-10.tar.bz2
+_md5_=72aeca0b2860da228747d556de72c21e
diff --git a/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2 b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2
new file mode 100644
index 000000000000..e6d6a59bd675
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/cara-bin-1.8.4-r2
@@ -0,0 +1,11 @@
+DEFINED_PHASES=install
+DESCRIPTION=Analysis of NMR spectra and Computer Aided Resonance Assignment
+EAPI=7
+HOMEPAGE=http://www.nmr.ch
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=CARA
+RDEPEND=!prefix? ( >=media-libs/fontconfig-2.10.92[abi_x86_32(-)] >=media-libs/freetype-2.5.0.1[abi_x86_32(-)] >=x11-libs/libICE-1.0.8-r1[abi_x86_32(-)] >=x11-libs/libSM-1.2.1-r1[abi_x86_32(-)] >=x11-libs/libX11-1.6.2[abi_x86_32(-)] >=x11-libs/libXcursor-1.1.14[abi_x86_32(-)] >=x11-libs/libXext-1.3.2[abi_x86_32(-)] >=x11-libs/libXi-1.7.2[abi_x86_32(-)] >=x11-libs/libXrandr-1.4.2[abi_x86_32(-)] >=x11-libs/libXrender-0.9.8[abi_x86_32(-)] ) sys-libs/libstdc++-v3:5
+RESTRICT=bindist mirror
+SLOT=0
+SRC_URI=http://www.cara.nmr-software.org/downloads/cara_1.8.4_linux.gz https://dev.gentoo.org/~jlec/distfiles//Start1.2.cara.xz
+_md5_=3331a572f96e34a2a75763846b65c7b3
diff --git a/metadata/md5-cache/sci-chemistry/chemex-2021.4.0_p6 b/metadata/md5-cache/sci-chemistry/chemex-2021.4.0_p6
new file mode 100644
index 000000000000..273f3bf7bcaf
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/chemex-2021.4.0_p6
@@ -0,0 +1,17 @@
+BDEPEND=test? ( python_single_target_python3_8? ( >=dev-python/asteval-0.9.25[python_targets_python3_8(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_8(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_8(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_8(-)] >=dev-python/numpy-1.21.2[python_targets_python3_8(-)] dev-python/setuptools_scm[python_targets_python3_8(-)] >=dev-python/scipy-1.7.0[python_targets_python3_8(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_8(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_8(-)] ) python_single_target_python3_9? ( >=dev-python/asteval-0.9.25[python_targets_python3_9(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_9(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_9(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_9(-)] >=dev-python/numpy-1.21.2[python_targets_python3_9(-)] dev-python/setuptools_scm[python_targets_python3_9(-)] >=dev-python/scipy-1.7.0[python_targets_python3_9(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_9(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_9(-)] ) python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_10(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_10(-)] >=dev-python/numpy-1.21.2[python_targets_python3_10(-)] dev-python/setuptools_scm[python_targets_python3_10(-)] >=dev-python/scipy-1.7.0[python_targets_python3_10(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_10(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_10(-)] ) python_single_target_python3_8? ( >=dev-python/pytest-7.1.2[python_targets_python3_8(-)] ) python_single_target_python3_9? ( >=dev-python/pytest-7.1.2[python_targets_python3_9(-)] ) python_single_target_python3_10? ( >=dev-python/pytest-7.1.2[python_targets_python3_10(-)] ) ) python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_8? ( >=dev-python/pyproject2setuppy-22[python_targets_python3_8(-)] ) python_single_target_python3_9? ( >=dev-python/pyproject2setuppy-22[python_targets_python3_9(-)] ) python_single_target_python3_10? ( >=dev-python/pyproject2setuppy-22[python_targets_python3_10(-)] )
+DEFINED_PHASES=compile configure install prepare setup test
+DEPEND=python_single_target_python3_8? ( >=dev-python/asteval-0.9.25[python_targets_python3_8(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_8(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_8(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_8(-)] >=dev-python/numpy-1.21.2[python_targets_python3_8(-)] dev-python/setuptools_scm[python_targets_python3_8(-)] >=dev-python/scipy-1.7.0[python_targets_python3_8(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_8(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_8(-)] ) python_single_target_python3_9? ( >=dev-python/asteval-0.9.25[python_targets_python3_9(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_9(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_9(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_9(-)] >=dev-python/numpy-1.21.2[python_targets_python3_9(-)] dev-python/setuptools_scm[python_targets_python3_9(-)] >=dev-python/scipy-1.7.0[python_targets_python3_9(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_9(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_9(-)] ) python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_10(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_10(-)] >=dev-python/numpy-1.21.2[python_targets_python3_10(-)] dev-python/setuptools_scm[python_targets_python3_10(-)] >=dev-python/scipy-1.7.0[python_targets_python3_10(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_10(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_10(-)] )
+DESCRIPTION=Program to fit chemical exchange induced shift and relaxation data
+EAPI=8
+HOMEPAGE=https://github.com/gbouvignies/chemex
+INHERIT=distutils-r1
+IUSE=test test python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10
+KEYWORDS=~amd64
+LICENSE=BSD
+RDEPEND=python_single_target_python3_8? ( >=dev-python/asteval-0.9.25[python_targets_python3_8(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_8(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_8(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_8(-)] >=dev-python/numpy-1.21.2[python_targets_python3_8(-)] dev-python/setuptools_scm[python_targets_python3_8(-)] >=dev-python/scipy-1.7.0[python_targets_python3_8(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_8(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_8(-)] ) python_single_target_python3_9? ( >=dev-python/asteval-0.9.25[python_targets_python3_9(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_9(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_9(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_9(-)] >=dev-python/numpy-1.21.2[python_targets_python3_9(-)] dev-python/setuptools_scm[python_targets_python3_9(-)] >=dev-python/scipy-1.7.0[python_targets_python3_9(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_9(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_9(-)] ) python_single_target_python3_10? ( >=dev-python/asteval-0.9.25[python_targets_python3_10(-)] >=dev-python/jsonschema-4.1.0[python_targets_python3_10(-)] >=dev-python/lmfit-1.0.3[python_targets_python3_10(-)] >=dev-python/matplotlib-3.4.3[python_targets_python3_10(-)] >=dev-python/numpy-1.21.2[python_targets_python3_10(-)] dev-python/setuptools_scm[python_targets_python3_10(-)] >=dev-python/scipy-1.7.0[python_targets_python3_10(-)] >=dev-python/tomlkit-0.7.2[python_targets_python3_10(-)] >=dev-python/tqdm-4.61.1[python_targets_python3_10(-)] ) python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 )
+RESTRICT=test !test? ( test )
+SLOT=0
+SRC_URI=https://github.com/gbouvignies/chemex/archive/2021.4.0-dev6.tar.gz -> chemex-2021.4.0_p6.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-single-r1 a5747fe6dc0651d95cb78eddd5e160a8 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=e88fafb6cccdbbff67212d6d8600b15b
diff --git a/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4 b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4
new file mode 100644
index 000000000000..7e5236beccab
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/chemical-mime-data-0.1.94-r4
@@ -0,0 +1,14 @@
+BDEPEND=dev-util/intltool dev-util/desktop-file-utils dev-libs/libxslt || ( gnome-base/librsvg media-gfx/imagemagick[xml,png,svg] ) media-gfx/imagemagick[png] virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=configure postinst postrm preinst prepare
+DEPEND=x11-misc/shared-mime-info dev-util/desktop-file-utils x11-misc/shared-mime-info
+DESCRIPTION=A collection of data files to add support for chemical MIME types
+EAPI=7
+HOMEPAGE=https://github.com/dleidert/chemical-mime
+INHERIT=autotools xdg
+KEYWORDS=amd64 arm arm64 x86
+LICENSE=LGPL-2.1
+RDEPEND=x11-misc/shared-mime-info
+SLOT=0
+SRC_URI=mirror://sourceforge/chemical-mime/chemical-mime-data-0.1.94.tar.bz2
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e xdg 6024fbc93167fad782e2032933654857
+_md5_=ef20453c790cdce1b95bf2825929168e
diff --git a/metadata/md5-cache/sci-chemistry/chemtool-1.6.14 b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14
new file mode 100644
index 000000000000..18fffdda5705
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/chemtool-1.6.14
@@ -0,0 +1,15 @@
+BDEPEND=virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=configure install prepare
+DEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf )
+DESCRIPTION=A GTK program for drawing organic molecules
+EAPI=7
+HOMEPAGE=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/
+INHERIT=autotools desktop
+IUSE=emf gnome nls
+KEYWORDS=~amd64 ~ppc ~x86
+LICENSE=GPL-2
+RDEPEND=dev-libs/glib:2 media-gfx/transfig x11-libs/gtk+:2 x11-libs/libX11 x11-libs/pango emf? ( media-libs/libemf )
+SLOT=0
+SRC_URI=http://ruby.chemie.uni-freiburg.de/~martin/chemtool/chemtool-1.6.14.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 desktop 22952d8f27cac191d75529d4c38e6bfa
+_md5_=ec2a33e3b596e37ff37f7d67c3756378
diff --git a/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1 b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1
new file mode 100644
index 000000000000..0c27c75e48eb
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/clashlist-3.17-r1
@@ -0,0 +1,11 @@
+DEFINED_PHASES=install prepare
+DEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe
+DESCRIPTION=Build lists of van der Waals clashes from an input PDB file
+EAPI=7
+HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php
+KEYWORDS=amd64 x86 ~amd64-linux ~x86-linux
+LICENSE=richardson
+RDEPEND=>=sci-chemistry/cluster-1.3.081231-r1 sci-chemistry/probe
+SLOT=0
+SRC_URI=mirror://gentoo/molprobity-3.17.tgz
+_md5_=b076551192b8b94402adb1a885ef8931
diff --git a/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1 b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1
new file mode 100644
index 000000000000..086bb2eaa04b
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/cluster-1.3.081231-r1
@@ -0,0 +1,11 @@
+DEFINED_PHASES=configure install
+DESCRIPTION=Build lists of collections of interacting items
+EAPI=8
+HOMEPAGE=http://kinemage.biochem.duke.edu/software/index.php
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 x86 ~amd64-linux ~x86-linux
+LICENSE=richardson
+SLOT=0
+SRC_URI=http://kinemage.biochem.duke.edu/downloads/software/cluster/cluster.1.3.081231.src.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=268abf9ec98b541a31b65182ab2e3413
diff --git a/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3 b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3
new file mode 100644
index 000000000000..df318a7e9f0a
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/dssp-2.2.1-r3
@@ -0,0 +1,13 @@
+DEFINED_PHASES=configure install
+DEPEND=dev-libs/boost:=[bzip2,zlib,threads(+)]
+DESCRIPTION=The protein secondary structure standard
+EAPI=8
+HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 x86 ~amd64-linux ~x86-linux
+LICENSE=Boost-1.0
+RDEPEND=dev-libs/boost:=[bzip2,zlib,threads(+)]
+SLOT=0
+SRC_URI=ftp://ftp.cmbi.ru.nl/pub/molbio/software/dssp-2/dssp-2.2.1.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=5bb33f61f022116b4634830d56bd86c4
diff --git a/metadata/md5-cache/sci-chemistry/dssp-3.0.11 b/metadata/md5-cache/sci-chemistry/dssp-3.0.11
new file mode 100644
index 000000000000..da7fc5700117
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/dssp-3.0.11
@@ -0,0 +1,15 @@
+BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=install prepare
+DEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib,threads(+)]
+DESCRIPTION=The protein secondary structure standard
+EAPI=8
+HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/cmbi/hssp
+INHERIT=autotools
+KEYWORDS=amd64 ~arm ~arm64 x86 ~amd64-linux ~x86-linux
+LICENSE=Boost-1.0
+RDEPEND=dev-lang/perl:= dev-libs/boost:=[bzip2,zlib,threads(+)]
+RESTRICT=test
+SLOT=0
+SRC_URI=https://github.com/cmbi/hssp/archive/refs/tags/3.0.11.tar.gz -> dssp-3.0.11.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3
+_md5_=cb30d7cde4ea116797f6f137e6a2c218
diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.0.3 b/metadata/md5-cache/sci-chemistry/dssp-4.0.3
new file mode 100644
index 000000000000..1f18d9ccd19b
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/dssp-4.0.3
@@ -0,0 +1,13 @@
+BDEPEND=>=dev-libs/boost-1.70.0:=[zlib,threads(+)] >=sci-libs/libcifpp-2.0.0 >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test
+DESCRIPTION=The protein secondary structure standard
+EAPI=7
+HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp
+INHERIT=cmake
+KEYWORDS=~amd64
+LICENSE=BSD-2
+RDEPEND=>=dev-libs/boost-1.70.0:=[zlib,threads(+)] >=sci-libs/libcifpp-2.0.0
+SLOT=0
+SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/v4.0.3.tar.gz -> dssp-4.0.3.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=daa868294719659d6a3fd98b76089e85
diff --git a/metadata/md5-cache/sci-chemistry/dssp-4.0.4 b/metadata/md5-cache/sci-chemistry/dssp-4.0.4
new file mode 100644
index 000000000000..189c20d635f4
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/dssp-4.0.4
@@ -0,0 +1,13 @@
+BDEPEND=>=dev-libs/boost-1.70.0:=[zlib,threads(+)] >=sci-libs/libcifpp-2.0.0 >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test
+DESCRIPTION=The protein secondary structure standard
+EAPI=8
+HOMEPAGE=https://swift.cmbi.umcn.nl/gv/dssp/ https://github.com/PDB-REDO/dssp
+INHERIT=cmake
+KEYWORDS=~amd64 ~x86
+LICENSE=BSD-2
+RDEPEND=>=dev-libs/boost-1.70.0:=[zlib,threads(+)] >=sci-libs/libcifpp-2.0.0
+SLOT=0
+SRC_URI=https://github.com/PDB-REDO/dssp/archive/refs/tags/4.0.4.tar.gz -> dssp-4.0.4.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=537f12b4c6b2e521f1b09d169e7640ad
diff --git a/metadata/md5-cache/sci-chemistry/easychem-0.6-r1 b/metadata/md5-cache/sci-chemistry/easychem-0.6-r1
new file mode 100644
index 000000000000..cefac6ddcba9
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/easychem-0.6-r1
@@ -0,0 +1,14 @@
+BDEPEND=dev-lang/perl virtual/pkgconfig
+DEFINED_PHASES=compile install prepare
+DEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2
+DESCRIPTION=Chemical structure drawing program - focused on presentation
+EAPI=8
+HOMEPAGE=http://easychem.sourceforge.net/
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 ~ppc x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=app-text/ghostscript-gpl media-gfx/pstoedit x11-libs/gtk+:2
+SLOT=0
+SRC_URI=mirror://sourceforge/easychem/easychem-0.6.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=1ea10a60ef6dccb3f0be1851d5a6c92b
diff --git a/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2 b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2
new file mode 100644
index 000000000000..05240eebe098
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/elem-1.0.3-r2
@@ -0,0 +1,13 @@
+DEFINED_PHASES=compile configure install
+DEPEND=x11-libs/xforms
+DESCRIPTION=periodic table of the elements
+EAPI=6
+HOMEPAGE=http://elem.sourceforge.net/
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 sparc x86
+LICENSE=GPL-2
+RDEPEND=x11-libs/xforms
+SLOT=0
+SRC_URI=mirror://sourceforge/elem/elem-src-1.0.3-Linux.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=3d04f4bb12447f29a2873239829212ee
diff --git a/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1 b/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1
new file mode 100644
index 000000000000..991011debb09
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/gelemental-2.0.0-r1
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new file mode 100644
index 000000000000..d393eba7ebce
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+HOMEPAGE=http://www.gromacs.org/
+INHERIT=bash-completion-r1 cmake cuda distutils-r1 flag-o-matic readme.gentoo-r1 toolchain-funcs xdg-utils git-r3
+IUSE=blas cuda +custom-cflags +doc build-manual double-precision +fftw +gmxapi +gmxapi-legacy +hwloc lapack mkl mpi +offensive opencl openmp +python +single-precision test +threads +tng cpu_flags_x86_sse2 cpu_flags_x86_sse4_1 cpu_flags_x86_fma4 cpu_flags_x86_avx cpu_flags_x86_avx2 cpu_flags_x86_avx512f cpu_flags_arm_neon python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 python_single_target_python3_11
+LICENSE=LGPL-2.1 UoI-NCSA !mkl? ( !fftw? ( BSD ) !blas? ( BSD ) !lapack? ( BSD ) ) cuda? ( LGPL-3 ) threads? ( BSD )
+PROPERTIES=live
+RDEPEND=blas? ( virtual/blas ) cuda? ( >=dev-util/nvidia-cuda-toolkit-11[profiler] ) opencl? ( virtual/opencl ) fftw? ( sci-libs/fftw:3.0= ) hwloc? ( sys-apps/hwloc:= ) lapack? ( virtual/lapack ) mkl? ( sci-libs/mkl ) mpi? ( virtual/mpi[cxx] ) sci-libs/lmfit:= >=dev-cpp/muParser-2.3:= python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 ) <sci-chemistry/dssp-4 python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 )
+REQUIRED_USE=|| ( single-precision double-precision ) doc? ( !build-manual ) cuda? ( single-precision ) cuda? ( !opencl ) mkl? ( !blas !fftw !lapack ) ^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 python_single_target_python3_11 ) ^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 python_single_target_python3_11 )
+RESTRICT=!test? ( test )
+SLOT=0/9999
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d cuda 15edbf8fd9df209322f42c06ecf59a96 multibuild d26d81f242cb193d899a72bca423d0bd python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-single-r1 a5747fe6dc0651d95cb78eddd5e160a8 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62 readme.gentoo-r1 b776ad4b42f564c406a95c41ccb42c55 git-r3 b9ac6f96d2a88edb5b351df634dc5e53
+_md5_=763d089738fde7ef4f9fa28e4e523094
diff --git a/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1 b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1
new file mode 100644
index 000000000000..406126bb167e
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/ksdssp-040728-r1
@@ -0,0 +1,14 @@
+BDEPEND=app-arch/sharutils
+DEFINED_PHASES=compile install unpack
+DEPEND=sci-libs/libpdb++
+DESCRIPTION=An open source implementation of sci-chemistry/dssp
+EAPI=7
+HOMEPAGE=http://www.cgl.ucsf.edu/Overview/software.html
+INHERIT=toolchain-funcs
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=BSD
+RDEPEND=sci-libs/libpdb++
+SLOT=0
+SRC_URI=mirror://gentoo/ksdssp-040728.shar
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=d9484bfa46cce35d2317ffe1b0a890a9
diff --git a/metadata/md5-cache/sci-chemistry/mdtraj-1.9.4 b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.4
new file mode 100644
index 000000000000..b5cca1610f38
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.4
@@ -0,0 +1,17 @@
+BDEPEND=test? ( dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] >=dev-python/pytest-7.1.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DEPEND=dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] test? ( dev-python/jupyter_client[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/nbformat[python_targets_python3_8(-)?,python_targets_python3_9(-)?] )
+DESCRIPTION=Read, write and analyze MD trajectories with only a few lines of Python code
+EAPI=7
+HOMEPAGE=http://mdtraj.org
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_8 python_targets_python3_9
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 )
+RESTRICT=test
+SLOT=0
+SRC_URI=mirror://pypi/m/mdtraj/mdtraj-1.9.4.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=dbdcffa8a3d57c4db3c130a0096698ea
diff --git a/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7 b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7
new file mode 100644
index 000000000000..16730f15ffaa
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/mdtraj-1.9.7
@@ -0,0 +1,17 @@
+BDEPEND=test? ( dev-python/astunparse[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pyparsing[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] >=dev-python/pytest-7.1.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DEPEND=dev-python/astunparse[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pyparsing[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] test? ( dev-python/ipykernel[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/jupyter_client[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/nbformat[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] sci-libs/scikit-learn[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] )
+DESCRIPTION=Read, write and analyze MD trajectories with only a few lines of Python code
+EAPI=8
+HOMEPAGE=http://mdtraj.org
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=dev-python/astunparse[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/astor[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pandas[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pytables[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pyparsing[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/networkx[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=mirror://pypi/m/mdtraj/mdtraj-1.9.7.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=34e3e44700bff65c157b4746eba8555a
diff --git a/metadata/md5-cache/sci-chemistry/modeller-9.25 b/metadata/md5-cache/sci-chemistry/modeller-9.25
new file mode 100644
index 000000000000..1219722dfa3b
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/modeller-9.25
@@ -0,0 +1,17 @@
+BDEPEND=python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+DEFINED_PHASES=compile config configure install postinst postrm prepare setup test
+DEPEND=>=dev-lang/swig-1.3
+DESCRIPTION=Homology or comparative modeling of protein three-dimensional structures
+EAPI=7
+HOMEPAGE=https://salilab.org/modeller/
+INHERIT=distutils-r1
+IUSE=doc examples python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=modeller
+RDEPEND=python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=mirror
+SLOT=0
+SRC_URI=https://salilab.org/modeller/9.25/modeller-9.25.tar.gz
+_eclasses_=multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
+_md5_=b95991329a6a5e37067102edc03fc9c6
diff --git a/metadata/md5-cache/sci-chemistry/molden-5.5 b/metadata/md5-cache/sci-chemistry/molden-5.5
new file mode 100644
index 000000000000..fb5a1e2bfa0d
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/molden-5.5
@@ -0,0 +1,14 @@
+DEFINED_PHASES=compile install prepare setup
+DEPEND=x11-libs/libXmu virtual/glu opengl? ( media-libs/freeglut virtual/opengl ) x11-misc/gccmakedep app-editors/vim virtual/fortran
+DESCRIPTION=Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac
+EAPI=6
+HOMEPAGE=http://www.cmbi.ru.nl/molden/
+INHERIT=desktop fortran-2 flag-o-matic toolchain-funcs
+IUSE=opengl
+KEYWORDS=amd64 x86
+LICENSE=MOLDEN
+RDEPEND=x11-libs/libXmu virtual/glu opengl? ( media-libs/freeglut virtual/opengl ) virtual/fortran
+SLOT=0
+SRC_URI=ftp://ftp.cmbi.ru.nl/pub/molgraph/molden/molden5.5.tar.gz
+_eclasses_=desktop 22952d8f27cac191d75529d4c38e6bfa toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 edos2unix 33e347e171066657f91f8b0c72ec8773 estack 055c42df72f76a4f45ec92b35e83cd56 epatch 447396341f5f896d722e435a06f87a4f ltprune 97143780d341cc8d8f1d4c6187a36d29 preserve-libs a8e50acee31b5759b4df1f7707cae54b strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 vcs-clean d271b7bc7e6a009758d7d4ef749174e3 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 fortran-2 72d28c6872beb1e7cb99684b0ae4715d flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5
+_md5_=e001bc09cd538ab64d80eae49115c766
diff --git a/metadata/md5-cache/sci-chemistry/molden-6.9-r1 b/metadata/md5-cache/sci-chemistry/molden-6.9-r1
new file mode 100644
index 000000000000..4b41d5e79a3e
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/molden-6.9-r1
@@ -0,0 +1,15 @@
+BDEPEND=virtual/fortran
+DEFINED_PHASES=compile install prepare setup
+DEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) virtual/fortran
+DESCRIPTION=Display molecular density from GAMESS-UK, GAMESS-US, GAUSSIAN and Mopac/Ampac
+EAPI=8
+HOMEPAGE=https://www.theochem.ru.nl/molden/
+INHERIT=desktop fortran-2 flag-o-matic toolchain-funcs
+IUSE=opengl
+KEYWORDS=~amd64 ~x86
+LICENSE=MOLDEN
+RDEPEND=x11-libs/libXmu opengl? ( media-libs/freeglut virtual/opengl virtual/glu ) sci-chemistry/surf virtual/fortran
+SLOT=0
+SRC_URI=ftp://ftp.science.ru.nl/pub/Molden/molden6.9.tar.gz
+_eclasses_=desktop 22952d8f27cac191d75529d4c38e6bfa toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 fortran-2 72d28c6872beb1e7cb99684b0ae4715d flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5
+_md5_=0d2048401d5fe74f6fd8597914ce3ec6
diff --git a/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2 b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2
new file mode 100644
index 000000000000..4986ff31c0ab
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/moldy-2.16e-r2
@@ -0,0 +1,13 @@
+BDEPEND=doc? ( virtual/latex-base )
+DEFINED_PHASES=compile configure install prepare
+DESCRIPTION=Molecular dynamics simulations platform
+EAPI=7
+HOMEPAGE=http://www.ccp5.ac.uk/moldy/moldy.html
+INHERIT=toolchain-funcs
+IUSE=doc
+KEYWORDS=amd64 ~ppc x86 ~amd64-linux ~x86-linux ~ppc-macos
+LICENSE=GPL-2
+SLOT=0
+SRC_URI=ftp://ftp.earth.ox.ac.uk/pub/keith/moldy-2.16e.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=09d7af6f95b5462140a4f8f61ead5fa0
diff --git a/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1 b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1
new file mode 100644
index 000000000000..3e4263c4a403
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/molequeue-0.9.0-r1
@@ -0,0 +1,17 @@
+BDEPEND=doc? ( app-doc/doxygen ) >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 test? ( x11-base/xorg-server[xvfb] x11-apps/xhost )
+DEFINED_PHASES=compile configure install prepare test
+DEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_targets_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 ) net-libs/cppzmq:0= )
+DESCRIPTION=Abstract, manage and coordinate execution of tasks
+EAPI=7
+HOMEPAGE=https://www.openchemistry.org/projects/molequeue/
+INHERIT=cmake python-r1 virtualx
+IUSE=+client doc server test +zeromq python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 python_targets_python3_11 test
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=BSD
+RDEPEND=dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtwidgets:5 zeromq? ( python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_targets_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 ) net-libs/cppzmq:0= )
+REQUIRED_USE=server? ( client ) test? ( server ) zeromq? ( || ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 python_targets_python3_11 ) )
+RESTRICT=test
+SLOT=0
+SRC_URI=https://github.com/OpenChemistry/molequeue/archive/0.9.0.tar.gz -> molequeue-0.9.0.tar.gz
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diff --git a/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r5 b/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r5
new file mode 100644
index 000000000000..536682c69b35
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/molmol-2k_p2-r5
@@ -0,0 +1,13 @@
+DEFINED_PHASES=install prepare setup
+DEPEND=|| ( ( media-libs/mesa[X(+)] x11-libs/libGLw ) media-libs/mesa[motif,X(+)] ) media-libs/libpng:0= media-libs/tiff:0 sys-libs/zlib virtual/glu virtual/jpeg:0 x11-libs/libXpm x11-libs/motif:0 x11-apps/xdpyinfo
+DESCRIPTION=Publication-quality molecular visualization package
+EAPI=7
+HOMEPAGE=http://www.csb.yale.edu/userguides/graphics/molmol/molmol_descrip.html http://pjf.net/science/molmol.html
+INHERIT=desktop prefix toolchain-funcs
+KEYWORDS=amd64 ~ppc x86 ~amd64-linux ~x86-linux
+LICENSE=molmol
+RDEPEND=|| ( ( media-libs/mesa[X(+)] x11-libs/libGLw ) media-libs/mesa[motif,X(+)] ) media-libs/libpng:0= media-libs/tiff:0 sys-libs/zlib virtual/glu virtual/jpeg:0 x11-libs/libXpm x11-libs/motif:0 x11-apps/xdpyinfo
+SLOT=0
+SRC_URI=ftp://ftp.mol.biol.ethz.ch/software/MOLMOL/unix-gzip/molmol-2k.2.0-src.tar.gz ftp://ftp.mol.biol.ethz.ch/software/MOLMOL/unix-gzip/molmol-2k.2.0-doc.tar.gz https://dev.gentoo.org/~soap/distfiles/molmol-patches.tbz2 https://dev.gentoo.org/~pacho/molmol/molmol.png
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diff --git a/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1 b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1
new file mode 100644
index 000000000000..f6150da03466
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/molsketch-0.7.2-r1
@@ -0,0 +1,15 @@
+BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst postrm preinst prepare test
+DEPEND=>=sci-chemistry/openbabel-3:= dev-qt/linguist-tools:5 dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5
+DESCRIPTION=A drawing tool for 2D molecular structures
+EAPI=8
+HOMEPAGE=http://molsketch.sourceforge.net/
+IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info
+INHERIT=cmake xdg
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+RDEPEND=>=sci-chemistry/openbabel-3:= dev-qt/linguist-tools:5 dev-qt/qtcore:5 dev-qt/qtgui:5 dev-qt/qtnetwork:5 dev-qt/qtprintsupport:5 dev-qt/qtsvg:5 dev-qt/qtwidgets:5
+SLOT=0
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new file mode 100644
index 000000000000..bbade4802d0c
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/mopac7-1.15-r1
@@ -0,0 +1,15 @@
+BDEPEND=sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4 virtual/fortran
+DEFINED_PHASES=compile configure install prepare setup
+DEPEND=dev-libs/libf2c virtual/fortran
+DESCRIPTION=Autotooled, updated version of a powerful, fast semi-empirical package
+EAPI=8
+HOMEPAGE=https://sourceforge.net/projects/mopac7/
+INHERIT=autotools fortran-2 flag-o-matic toolchain-funcs
+IUSE=gmxmopac7
+KEYWORDS=amd64 ~ppc x86 ~amd64-linux
+LICENSE=public-domain
+RDEPEND=dev-libs/libf2c virtual/fortran
+SLOT=0
+SRC_URI=http://www.bioinformatics.org/ghemical/download/current/mopac7-1.15.tar.gz http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/dcart.f http://wwwuser.gwdg.de/~ggroenh/qmmm/mopac/gmxmop.f
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 fortran-2 72d28c6872beb1e7cb99684b0ae4715d flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5
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new file mode 100644
index 000000000000..b99cfd18bfa9
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/mpqc-2.3.1-r4
@@ -0,0 +1,15 @@
+BDEPEND=dev-lang/perl sys-devel/flex virtual/pkgconfig doc? ( app-doc/doxygen media-gfx/graphviz ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=configure install postinst prepare test
+DEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 )
+DESCRIPTION=The Massively Parallel Quantum Chemistry Program
+EAPI=8
+HOMEPAGE=http://www.mpqc.org/
+INHERIT=autotools toolchain-funcs
+IUSE=doc mpi threads tk
+KEYWORDS=~amd64 ~ppc ~ppc64 ~x86
+LICENSE=GPL-2
+RDEPEND=virtual/blas virtual/lapack mpi? ( virtual/mpi[cxx] ) tk? ( dev-lang/tk:0 )
+SLOT=0
+SRC_URI=mirror://sourceforge/mpqc/mpqc-2.3.1.tar.bz2
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3
+_md5_=eba936ba87f329464c8bcdaca1a0c1bf
diff --git a/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1 b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1
new file mode 100644
index 000000000000..3d428b1cf33c
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/msms-bin-2.6.1-r1
@@ -0,0 +1,10 @@
+DEFINED_PHASES=install nofetch
+DESCRIPTION=MSMS very efficiently computes triangulations of Solvent Excluded Surfaces
+EAPI=7
+HOMEPAGE=http://mgl.scripps.edu/people/sanner/html/msms_home.html
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=MSMS
+RESTRICT=fetch
+SLOT=0
+SRC_URI=amd64? ( msms_i86_64Linux2_2.6.1.tar.gz ) x86? ( msms_i86Linux2_2.6.1.tar.gz )
+_md5_=935332859dd18e14fdeb66f971d4454e
diff --git a/metadata/md5-cache/sci-chemistry/mustang-3.2.2 b/metadata/md5-cache/sci-chemistry/mustang-3.2.2
new file mode 100644
index 000000000000..aa7323299640
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/mustang-3.2.2
@@ -0,0 +1,11 @@
+DEFINED_PHASES=compile install postinst prepare test
+DESCRIPTION=MUltiple STructural AligNment AlGorithm
+EAPI=8
+HOMEPAGE=http://www.csse.monash.edu.au/~karun/Site/mustang.html
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 x86 ~amd64-linux ~x86-linux
+LICENSE=BSD
+SLOT=0
+SRC_URI=http://www.csse.monash.edu.au/~karun/mustang/mustang_v3.2.2.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
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new file mode 100644
index 000000000000..0b40d21e4f00
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/namd-2.10
@@ -0,0 +1,14 @@
+DEFINED_PHASES=compile configure install nofetch postinst prepare
+DEPEND=>=sys-cluster/charm-6.5.1-r2 sci-libs/fftw:3.0 dev-lang/tcl:0= virtual/pkgconfig app-shells/tcsh
+DESCRIPTION=A powerful and highly parallelized molecular dynamics code
+EAPI=6
+HOMEPAGE=http://www.ks.uiuc.edu/Research/namd/
+INHERIT=multilib toolchain-funcs flag-o-matic
+KEYWORDS=~amd64
+LICENSE=namd
+RDEPEND=>=sys-cluster/charm-6.5.1-r2 sci-libs/fftw:3.0 dev-lang/tcl:0=
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+SRC_URI=NAMD_2.10_Source.tar.gz
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+_md5_=9ececc89d028148efb247f92866214f8
diff --git a/metadata/md5-cache/sci-chemistry/nmrglue-0.7 b/metadata/md5-cache/sci-chemistry/nmrglue-0.7
new file mode 100644
index 000000000000..86e706cc6919
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/nmrglue-0.7
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+BDEPEND=test? ( dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] >=dev-python/nose-1.3.7_p20211111_p1-r1[python_targets_python3_8(-)?,python_targets_python3_9(-)?] ) python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) >=dev-python/setuptools-42.0.2[python_targets_python3_8(-)?,python_targets_python3_9(-)?]
+DEFINED_PHASES=compile configure install prepare test
+DEPEND=dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?]
+DESCRIPTION=A module for working with NMR data in Python
+EAPI=7
+HOMEPAGE=https://nmrglue.com/
+INHERIT=distutils-r1
+IUSE=test python_targets_python3_8 python_targets_python3_9
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=BSD
+RDEPEND=dev-python/matplotlib[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] dev-python/scipy[python_targets_python3_8(-)?,python_targets_python3_9(-)?] python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/jjhelmus/nmrglue/releases/download/v0.7/nmrglue-0.7.tar.gz
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new file mode 100644
index 000000000000..b29f70527aab
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/numbat-0.999-r2
@@ -0,0 +1,14 @@
+BDEPEND=virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=install prepare
+DEPEND=gnome-base/libglade:2.0 sci-libs/gsl:= x11-libs/gtk+:2
+DESCRIPTION=New user-friendly method built for automatic dX-tensor determination
+EAPI=7
+HOMEPAGE=http://www.nmr.chem.uu.nl/~christophe/numbat.html
+INHERIT=autotools
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-3
+RDEPEND=gnome-base/libglade:2.0 sci-libs/gsl:= x11-libs/gtk+:2 sci-chemistry/molmol sci-chemistry/pymol sci-visualization/gnuplot
+SLOT=0
+SRC_URI=http://comp-bio.anu.edu.au/private/downloads/Numbat/Numbat-0.999.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3
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diff --git a/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225 b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225
new file mode 100644
index 000000000000..af7cd40f4961
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+++ b/metadata/md5-cache/sci-chemistry/openbabel-3.1.1_p20210225
@@ -0,0 +1,17 @@
+BDEPEND=dev-lang/perl doc? ( app-doc/doxygen dev-texlive/texlive-latex ) perl? ( >=dev-lang/swig-2 ) python? ( >=dev-lang/swig-2 ) test? ( dev-lang/python ) >=dev-util/ninja-1.8.2 >=dev-util/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_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl )
+DESCRIPTION=Interconverts file formats used in molecular modeling
+EAPI=8
+HOMEPAGE=https://openbabel.org/
+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_8 python_targets_python3_9 python_targets_python3_10
+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_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl:= !sci-chemistry/openbabel-perl )
+REQUIRED_USE=python? ( || ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 ) ) test? ( inchi json !minimal wxwidgets )
+RESTRICT=!test? ( test )
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+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 http://openbabel.org/OBTitle.jpg -> openbabel.jpg
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d desktop 22952d8f27cac191d75529d4c38e6bfa perl-functions c3fca037246e877693badea0df3b0ef8 multibuild d26d81f242cb193d899a72bca423d0bd python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 wxwidgets c09e9b94378cadaf6ef86ec1534c0fd6
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new file mode 100644
index 000000000000..40668480c2b2
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/openbabel-9999
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+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_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) ) wxwidgets? ( x11-libs/wxGTK:3.0-gtk3[X] ) perl? ( dev-lang/perl )
+DESCRIPTION=Interconverts file formats used in molecular modeling
+EAPI=8
+HOMEPAGE=https://openbabel.org/
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+LICENSE=GPL-2
+PROPERTIES=live
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+REQUIRED_USE=python? ( || ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 ) ) test? ( inchi json !minimal wxwidgets )
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new file mode 100644
index 000000000000..95d832619dcc
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/pdbcat-1.3-r1
@@ -0,0 +1,12 @@
+BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install prepare test
+DESCRIPTION=Manipulate and process PDB files using tools such as Perl, awk, etc
+EAPI=8
+HOMEPAGE=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/
+INHERIT=cmake
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=free-noncomm
+SLOT=0
+SRC_URI=http://www.ks.uiuc.edu/Development/MDTools/pdbcat/files/pdbcat-1.3.tar.gz
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new file mode 100644
index 000000000000..fb9e7d8b89c0
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/pdbcns-2.0.010504
@@ -0,0 +1,10 @@
+DEFINED_PHASES=install
+DESCRIPTION=Convert atom names for amino acids/nucleic acid bases between PDB and CNS format
+EAPI=7
+HOMEPAGE=http://www.mybiosoftware.com/3d-molecular-model/314/
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=BSD
+RDEPEND=dev-lang/perl
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new file mode 100644
index 000000000000..c4feeda10634
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/pdbmat-3.89-r1
@@ -0,0 +1,15 @@
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+DEFINED_PHASES=compile configure install prepare setup test
+DEPEND=virtual/fortran
+DESCRIPTION=Calculate Tirion's model from pdb structures
+EAPI=8
+HOMEPAGE=http://ecole.modelisation.free.fr/modes.html
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+IUSE=examples
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=CeCILL-2
+RDEPEND=virtual/fortran
+SLOT=0
+SRC_URI=http://ecole.modelisation.free.fr/enm2011.tar.gz -> pdbmat-3.89.tar.gz
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new file mode 100644
index 000000000000..4e87e754c73b
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/prekin-6.51.081122-r1
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+DEFINED_PHASES=compile configure install
+DEPEND=x11-libs/libXext x11-libs/libXmu x11-libs/libXt x11-libs/libX11 X? ( >=x11-libs/motif-2.3:0= )
+DESCRIPTION=Prepares molecular kinemages from PDB-format coordinate files
+EAPI=6
+HOMEPAGE=http://kinemage.biochem.duke.edu/software/prekin.php
+INHERIT=toolchain-funcs
+IUSE=X
+KEYWORDS=~amd64 ~ppc ~x86 ~amd64-linux ~x86-linux
+LICENSE=richardson
+RDEPEND=x11-libs/libXext x11-libs/libXmu x11-libs/libXt x11-libs/libX11 X? ( >=x11-libs/motif-2.3:0= )
+SLOT=0
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diff --git a/metadata/md5-cache/sci-chemistry/probe-2.13.110909 b/metadata/md5-cache/sci-chemistry/probe-2.13.110909
new file mode 100644
index 000000000000..fe936ccc1c3a
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/probe-2.13.110909
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+BDEPEND=app-arch/unzip
+DEFINED_PHASES=configure install
+DESCRIPTION=Evaluates atomic packing within or between molecules
+EAPI=7
+HOMEPAGE=http://kinemage.biochem.duke.edu/software/probe.php
+INHERIT=toolchain-funcs
+KEYWORDS=amd64 ~ppc x86 ~amd64-linux ~x86-linux ~x64-macos
+LICENSE=richardson
+SLOT=0
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diff --git a/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3 b/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3
new file mode 100644
index 000000000000..6d0b1d533062
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/procheck-3.5.4-r3
@@ -0,0 +1,15 @@
+DEFINED_PHASES=compile install nofetch setup
+DEPEND=app-shells/tcsh virtual/fortran
+DESCRIPTION=Checks the stereochemical quality of a protein structure
+EAPI=6
+HOMEPAGE=https://www.ebi.ac.uk/thornton-srv/software/PROCHECK
+INHERIT=fortran-2 multilib toolchain-funcs versionator
+IUSE=doc
+KEYWORDS=amd64 x86 ~amd64-linux ~x86-linux
+LICENSE=procheck
+RDEPEND=app-shells/tcsh virtual/fortran
+RESTRICT=fetch
+SLOT=0
+SRC_URI=procheck-3.5.4.tar.gz procheck-3.5.4-README doc? ( procheck-3.5.4-manual.tar.gz )
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diff --git a/metadata/md5-cache/sci-chemistry/propka-3.4.0 b/metadata/md5-cache/sci-chemistry/propka-3.4.0
new file mode 100644
index 000000000000..8c1757b71468
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/propka-3.4.0
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+BDEPEND=test? ( dev-python/numpy[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/pytest-7.1.2[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?] ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_targets_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 ) >=dev-python/gpep517-6[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?] >=dev-python/setuptools-62.3.3[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?] dev-python/wheel[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?]
+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_9 python_targets_python3_10 python_targets_python3_11
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=LGPL-2.1
+RDEPEND=dev-python/numpy[python_targets_python3_9(-)?,python_targets_python3_10(-)?,python_targets_python3_11(-)?] python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_targets_python3_11? ( >=dev-lang/python-3.11.0_beta4:3.11 )
+REQUIRED_USE=|| ( python_targets_python3_9 python_targets_python3_10 python_targets_python3_11 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/jensengroup/propka/archive/refs/tags/v3.4.0.tar.gz -> propka-3.4.0.gh.tar.gz
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diff --git a/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2 b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2
new file mode 100644
index 000000000000..efcd45202587
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/psi-3.4.0-r2
@@ -0,0 +1,16 @@
+BDEPEND=dev-util/byacc virtual/pkgconfig test? ( dev-lang/perl ) sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4 virtual/fortran
+DEFINED_PHASES=compile configure install prepare setup test
+DEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran
+DESCRIPTION=Suite for ab initio quantum chemistry computing various molecular properties
+EAPI=7
+HOMEPAGE=http://www.psicode.org/
+INHERIT=autotools fortran-2 toolchain-funcs
+IUSE=test
+KEYWORDS=amd64 x86
+LICENSE=GPL-2
+RDEPEND=!sci-visualization/extrema virtual/blas virtual/lapack >=sci-libs/libint-1.1.4:1 virtual/fortran
+RESTRICT=test
+SLOT=0
+SRC_URI=mirror://sourceforge/psicode/psi-3.4.0.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 fortran-2 72d28c6872beb1e7cb99684b0ae4715d
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diff --git a/metadata/md5-cache/sci-chemistry/pymol-2.5.0 b/metadata/md5-cache/sci-chemistry/pymol-2.5.0
new file mode 100644
index 000000000000..7e5e9fc8d97d
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/pymol-2.5.0
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+BDEPEND=python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+DEFINED_PHASES=compile configure install postinst postrm preinst prepare test
+DEPEND=dev-libs/msgpack[cxx] dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/PyQt5[opengl,python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pmw[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) dev-util/desktop-file-utils x11-misc/shared-mime-info
+DESCRIPTION=A Python-extensible molecular graphics system
+EAPI=7
+HOMEPAGE=https://www.pymol.org/
+INHERIT=desktop flag-o-matic xdg distutils-r1
+IUSE=+netcdf web python_targets_python3_8 python_targets_python3_9 python_targets_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos
+LICENSE=PSF-2.2
+RDEPEND=dev-libs/msgpack[cxx] dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/PyQt5[opengl,python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pmw[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) sci-chemistry/chemical-mime-data python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
+RESTRICT=mirror
+SLOT=0
+SRC_URI=https://dev.gentoo.org/~pacho/pymol/pymol-1.8.4.0.png.xz https://github.com/schrodinger/pymol-open-source/archive/v2.5.0.tar.gz -> pymol-2.5.0.tar.gz
+_eclasses_=desktop 22952d8f27cac191d75529d4c38e6bfa toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e xdg 6024fbc93167fad782e2032933654857 multibuild d26d81f242cb193d899a72bca423d0bd multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-r1 e2883e4f04f0503cdf7f2954e2bf5e15 distutils-r1 a012c7f8c0a9dddadb3a4f56364c8f62
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diff --git a/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r1 b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r1
new file mode 100644
index 000000000000..9910e4f68329
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/pymol-2.5.0-r1
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+BDEPEND=python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+DEFINED_PHASES=compile configure install postinst postrm preinst prepare test
+DEPEND=dev-libs/msgpack[cxx] dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/PyQt5[opengl,python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pmw[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= )
+DESCRIPTION=A Python-extensible molecular graphics system
+EAPI=8
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+IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info
+INHERIT=desktop flag-o-matic xdg distutils-r1
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+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux ~x64-macos
+LICENSE=BitstreamVera BSD freedist HPND OFL public-domain UoI-NCSA
+RDEPEND=dev-libs/msgpack[cxx] dev-libs/mmtf-cpp dev-python/pyopengl[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/PyQt5[opengl,python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/numpy[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] dev-python/pmw[python_targets_python3_8(-)?,python_targets_python3_9(-)?,python_targets_python3_10(-)?] media-libs/freetype:2 media-libs/glew:0= media-libs/glm media-libs/libpng:0= media-video/mpeg-tools sys-libs/zlib netcdf? ( sci-libs/netcdf:0= ) sci-chemistry/chemical-mime-data python_targets_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_targets_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_targets_python3_10? ( >=dev-lang/python-3.10.4:3.10 )
+REQUIRED_USE=|| ( python_targets_python3_8 python_targets_python3_9 python_targets_python3_10 )
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new file mode 100644
index 000000000000..c693876c842e
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+++ b/metadata/md5-cache/sci-chemistry/raster3d-3.0.6
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+DEFINED_PHASES=compile install postinst prepare setup
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+HOMEPAGE=http://www.bmsc.washington.edu/raster3d/raster3d.html
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+IUSE=gd tiff
+KEYWORDS=~amd64 ~ppc ~x86 ~amd64-linux ~x86-linux
+LICENSE=Artistic-2
+RDEPEND=gd? ( media-libs/gd[jpeg,png] ) tiff? ( media-libs/tiff:0 ) virtual/fortran
+SLOT=0
+SRC_URI=http://www.bmsc.washington.edu/raster3d/Raster3D_3.0-6.tar.gz -> Raster3D_3.0-6.tar
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new file mode 100644
index 000000000000..6a586c7d3940
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/suitename-0.3.070628
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+DEFINED_PHASES=compile configure install
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+INHERIT=toolchain-funcs
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+LICENSE=richardson
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new file mode 100644
index 000000000000..513cee5b3970
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/surf-1.0
@@ -0,0 +1,12 @@
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+DESCRIPTION=Solvent accesible Surface calculator
+EAPI=7
+HOMEPAGE=http://www.ks.uiuc.edu/
+INHERIT=toolchain-funcs
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=SURF
+RDEPEND=!www-client/surf
+SLOT=0
+SRC_URI=http://www.ks.uiuc.edu/Research/vmd/extsrcs/surf.tar.Z -> surf-1.0.tar.Z
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new file mode 100644
index 000000000000..8e7502d71ae8
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/theseus-3.3.0-r1
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+BDEPEND=virtual/pkgconfig
+DEFINED_PHASES=compile install prepare
+DEPEND=sci-libs/gsl:= || ( sci-biology/clustalw:2 sci-biology/kalign sci-biology/mafft sci-biology/muscle sci-biology/probcons sci-biology/t-coffee )
+DESCRIPTION=Maximum likelihood superpositioning and analysis of macromolecular structures
+EAPI=8
+HOMEPAGE=http://www.theseus3d.org/
+INHERIT=toolchain-funcs
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+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-3
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new file mode 100644
index 000000000000..12358d7b5547
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/threeV-1.2-r1
@@ -0,0 +1,12 @@
+DEFINED_PHASES=install prepare
+DESCRIPTION=3V: Voss Volume Voxelator
+EAPI=6
+HOMEPAGE=http://geometry.molmovdb.org/3v/
+INHERIT=toolchain-funcs
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=GPL-2
+PDEPEND=sci-chemistry/msms-bin
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new file mode 100644
index 000000000000..386bb146afa1
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+++ b/metadata/md5-cache/sci-chemistry/tinker-8.2.1
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+DESCRIPTION=Molecular modeling package that includes force fields, such as AMBER and CHARMM
+EAPI=6
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+INHERIT=flag-o-matic fortran-2 java-pkg-opt-2 toolchain-funcs
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+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
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+RESTRICT=mirror
+SLOT=0
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new file mode 100644
index 000000000000..8a160a3ae4ca
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+++ b/metadata/md5-cache/sci-chemistry/tm-align-20150914-r1
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+DEFINED_PHASES=compile configure install prepare setup test
+DEPEND=virtual/fortran
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+HOMEPAGE=https://zhanggroup.org/TM-align/
+INHERIT=cmake flag-o-matic fortran-2
+IUSE=custom-cflags
+KEYWORDS=amd64 ~ppc ppc64 x86 ~amd64-linux ~x86-linux
+LICENSE=tm-align
+RDEPEND=virtual/fortran
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+SRC_URI=http://zhanglab.ccmb.med.umich.edu/TM-align/TMtools20150914.tar.gz
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diff --git a/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha55 b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha55
new file mode 100644
index 000000000000..31da9cdfd705
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha55
@@ -0,0 +1,18 @@
+BDEPEND=virtual/pkgconfig dev-lang/swig
+DEFINED_PHASES=compile configure install nofetch postinst postrm preinst prepare setup
+DEPEND=python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_8? ( dev-python/numpy[python_targets_python3_8(-)] ) python_single_target_python3_9? ( dev-python/numpy[python_targets_python3_9(-)] ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama )
+DESCRIPTION=Visual Molecular Dynamics
+EAPI=8
+HOMEPAGE=http://www.ks.uiuc.edu/Research/vmd/
+IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info
+INHERIT=cuda desktop flag-o-matic prefix python-single-r1 toolchain-funcs xdg
+IUSE=cuda gromacs msms povray sqlite tachyon xinerama python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=vmd
+RDEPEND=python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_8? ( dev-python/numpy[python_targets_python3_8(-)] ) python_single_target_python3_9? ( dev-python/numpy[python_targets_python3_9(-)] ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) sci-biology/stride sci-chemistry/chemical-mime-data sci-chemistry/surf x11-misc/xdg-utils x11-terms/xterm msms? ( sci-chemistry/msms-bin ) povray? ( media-gfx/povray )
+REQUIRED_USE=^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 )
+RESTRICT=fetch
+SLOT=0
+SRC_URI=vmd-1.9.4a55.src.tar.gz fetch+https://dev.gentoo.org/~pacho/vmd/vmd-1.9.4_alpha51-gentoo-patches.tar.xz
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diff --git a/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57 b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57
new file mode 100644
index 000000000000..3b16f4786f44
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/vmd-1.9.4_alpha57
@@ -0,0 +1,18 @@
+BDEPEND=virtual/pkgconfig dev-lang/swig
+DEFINED_PHASES=compile configure install nofetch postinst postrm preinst prepare setup
+DEPEND=python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_8? ( dev-python/numpy[python_targets_python3_8(-)] ) python_single_target_python3_9? ( dev-python/numpy[python_targets_python3_9(-)] ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama )
+DESCRIPTION=Visual Molecular Dynamics
+EAPI=8
+HOMEPAGE=http://www.ks.uiuc.edu/Research/vmd/
+IDEPEND=dev-util/desktop-file-utils x11-misc/shared-mime-info
+INHERIT=cuda desktop flag-o-matic prefix python-single-r1 toolchain-funcs xdg
+IUSE=cuda gromacs msms povray sqlite tachyon xinerama python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=vmd
+RDEPEND=python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) python_single_target_python3_8? ( dev-python/numpy[python_targets_python3_8(-)] ) python_single_target_python3_9? ( dev-python/numpy[python_targets_python3_9(-)] ) python_single_target_python3_10? ( dev-python/numpy[python_targets_python3_10(-)] ) >=dev-lang/tk-8.6.1:0= dev-lang/perl dev-libs/expat sci-libs/netcdf:0= virtual/opengl >=x11-libs/fltk-1.1.10-r2:1 x11-libs/libXft x11-libs/libXi cuda? ( >=dev-util/nvidia-cuda-toolkit-4.2.9-r1:= ) gromacs? ( >=sci-chemistry/gromacs-5.0.4-r1:0=[tng] ) sqlite? ( dev-db/sqlite:3= ) tachyon? ( >=media-gfx/tachyon-0.99_beta6 ) xinerama? ( x11-libs/libXinerama ) sci-biology/stride sci-chemistry/chemical-mime-data sci-chemistry/surf x11-misc/xdg-utils x11-terms/xterm msms? ( sci-chemistry/msms-bin ) povray? ( media-gfx/povray )
+REQUIRED_USE=^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 )
+RESTRICT=fetch
+SLOT=0
+SRC_URI=vmd-1.9.4a57.src.tar.gz fetch+https://dev.gentoo.org/~pacho/vmd/vmd-1.9.4_alpha57-gentoo-patches.tar.xz
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diff --git a/metadata/md5-cache/sci-chemistry/votca-2022 b/metadata/md5-cache/sci-chemistry/votca-2022
new file mode 100644
index 000000000000..654720ef6606
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-2022
@@ -0,0 +1,17 @@
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+DEFINED_PHASES=compile configure install postinst prepare setup test
+DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2
+DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake python-single-r1
+IUSE=+gromacs test python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10
+KEYWORDS=amd64 x86 ~amd64-linux
+LICENSE=Apache-2.0
+RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2
+REQUIRED_USE=^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/votca/votca/archive/v2022.tar.gz -> votca-2022.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d eapi8-dosym cd7d420bb5be5ee079f27239ce76b8f5 python-utils-r1 667174e2df1036a5520d3b3b3fb33e98 python-single-r1 a5747fe6dc0651d95cb78eddd5e160a8
+_md5_=715c58a911a5aa30ab5e914b627a036d
diff --git a/metadata/md5-cache/sci-chemistry/votca-9999 b/metadata/md5-cache/sci-chemistry/votca-9999
new file mode 100644
index 000000000000..dcb7a8bde237
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-9999
@@ -0,0 +1,16 @@
+BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5 >=dev-vcs/git-1.8.2.1[curl]
+DEFINED_PHASES=compile configure install postinst prepare setup test unpack
+DEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2
+DESCRIPTION=Versatile Object-oriented Toolkit for Coarse-graining Applications
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake python-single-r1 git-r3
+IUSE=+gromacs test python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10
+LICENSE=Apache-2.0
+PROPERTIES=live
+RDEPEND=!sci-libs/votca-tools !sci-chemistry/votca-csg !sci-chemistry/votca-xtp python_single_target_python3_8? ( >=dev-lang/python-3.8.13:3.8 ) python_single_target_python3_9? ( >=dev-lang/python-3.9.12:3.9 ) python_single_target_python3_10? ( >=dev-lang/python-3.10.4:3.10 ) app-shells/bash:* >=dev-cpp/eigen-3.3 dev-libs/boost:= dev-libs/expat sci-libs/fftw:3.0= dev-lang/perl gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2
+REQUIRED_USE=^^ ( python_single_target_python3_8 python_single_target_python3_9 python_single_target_python3_10 )
+RESTRICT=!test? ( test )
+SLOT=0
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+_md5_=fa681690dc7c4904899bd6807e2ca434
diff --git a/metadata/md5-cache/sci-chemistry/votca-csg-1.6.4 b/metadata/md5-cache/sci-chemistry/votca-csg-1.6.4
new file mode 100644
index 000000000000..a1880382a5ff
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-csg-1.6.4
@@ -0,0 +1,16 @@
+BDEPEND=>=app-text/txt2tags-2.5 virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test unpack
+DEPEND=app-shells/bash:* >=dev-cpp/eigen-3.3 dev-lang/perl ~sci-libs/votca-tools-1.6.4 gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) hdf5? ( sci-libs/hdf5 )
+DESCRIPTION=Votca coarse-graining engine
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake
+IUSE=doc examples extras +gromacs hdf5
+KEYWORDS=amd64 x86 ~amd64-linux
+LICENSE=Apache-2.0
+PDEPEND=extras? ( ~sci-chemistry/votca-csgapps-1.6.4 )
+RDEPEND=app-shells/bash:* >=dev-cpp/eigen-3.3 dev-lang/perl ~sci-libs/votca-tools-1.6.4 gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) hdf5? ( sci-libs/hdf5 )
+SLOT=0
+SRC_URI=https://github.com/votca/csg/archive/v1.6.4.tar.gz -> votca-csg-1.6.4.tar.gz doc? ( https://github.com/votca/csg-manual/releases/download/v1.6.4/votca-csg-manual-1.6.4.pdf ) examples? ( https://github.com/votca/csg-tutorials/archive/v1.6.4.tar.gz -> votca-csg-tutorials-1.6.4.tar.gz )
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=2f329cc3dd7168728e805eec9f7a32bf
diff --git a/metadata/md5-cache/sci-chemistry/votca-csg-2021.2 b/metadata/md5-cache/sci-chemistry/votca-csg-2021.2
new file mode 100644
index 000000000000..6a3acd5db4e7
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-csg-2021.2
@@ -0,0 +1,16 @@
+BDEPEND=>=app-text/txt2tags-2.5 virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test unpack
+DEPEND=app-shells/bash:* >=dev-cpp/eigen-3.3 dev-lang/perl ~sci-libs/votca-tools-2021.2 gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) hdf5? ( sci-libs/hdf5 )
+DESCRIPTION=Votca coarse-graining engine
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake
+IUSE=examples extras +gromacs hdf5 test
+KEYWORDS=~amd64 ~x86 ~amd64-linux
+LICENSE=Apache-2.0
+RDEPEND=app-shells/bash:* >=dev-cpp/eigen-3.3 dev-lang/perl ~sci-libs/votca-tools-2021.2 gromacs? ( sci-chemistry/gromacs:=[gmxapi-legacy(+)] ) hdf5? ( sci-libs/hdf5 )
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/votca/csg/archive/v2021.2.tar.gz -> votca-csg-2021.2.tar.gz examples? ( https://github.com/votca/csg-tutorials/archive/v2021.2.tar.gz -> votca-csg-tutorials-2021.2.tar.gz )
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=aa61163ebdebfc006a4183a3cbae6c68
diff --git a/metadata/md5-cache/sci-chemistry/votca-csgapps-1.6.4 b/metadata/md5-cache/sci-chemistry/votca-csgapps-1.6.4
new file mode 100644
index 000000000000..f0cb85164d60
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-csgapps-1.6.4
@@ -0,0 +1,14 @@
+BDEPEND=>=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install prepare test
+DEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-1.6.4
+DESCRIPTION=Extra applications for votca-csg
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=cmake
+KEYWORDS=amd64 x86 ~amd64-linux
+LICENSE=Apache-2.0
+RDEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-1.6.4
+SLOT=0
+SRC_URI=https://github.com/votca/csgapps/archive/v1.6.4.tar.gz -> votca-csgapps-1.6.4.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=05cbd3b8f122302c77953bfa3452c293
diff --git a/metadata/md5-cache/sci-chemistry/votca-xtp-1.6.4 b/metadata/md5-cache/sci-chemistry/votca-xtp-1.6.4
new file mode 100644
index 000000000000..d5785bd2112a
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-xtp-1.6.4
@@ -0,0 +1,14 @@
+BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test
+DEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-1.6.4 sci-libs/hdf5[cxx] sci-libs/libxc ~sci-libs/votca-tools-1.6.4
+DESCRIPTION=Votca excitation and charge properties module
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake
+KEYWORDS=amd64 x86 ~amd64-linux
+LICENSE=Apache-2.0
+RDEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-1.6.4 sci-libs/hdf5[cxx] sci-libs/libxc ~sci-libs/votca-tools-1.6.4
+SLOT=0
+SRC_URI=https://github.com/votca/xtp/archive/v1.6.4.tar.gz -> votca-xtp-1.6.4.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
+_md5_=2748df7df0e3b59bd0a842fe11ca3f68
diff --git a/metadata/md5-cache/sci-chemistry/votca-xtp-2021.2 b/metadata/md5-cache/sci-chemistry/votca-xtp-2021.2
new file mode 100644
index 000000000000..7a6db457d96f
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/votca-xtp-2021.2
@@ -0,0 +1,16 @@
+BDEPEND=virtual/pkgconfig >=dev-util/ninja-1.8.2 >=dev-util/cmake-3.20.5
+DEFINED_PHASES=compile configure install postinst prepare test
+DEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-2021.2 sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 ~sci-libs/votca-tools-2021.2
+DESCRIPTION=Votca excitation and charge properties module
+EAPI=7
+HOMEPAGE=https://www.votca.org/
+INHERIT=bash-completion-r1 cmake
+IUSE=test
+KEYWORDS=~amd64 ~x86 ~amd64-linux
+LICENSE=Apache-2.0
+RDEPEND=>=dev-cpp/eigen-3.3 ~sci-chemistry/votca-csg-2021.2 sci-libs/hdf5[cxx] sci-libs/libxc sci-libs/libint:2 ~sci-libs/votca-tools-2021.2
+RESTRICT=!test? ( test )
+SLOT=0
+SRC_URI=https://github.com/votca/xtp/archive/v2021.2.tar.gz -> votca-xtp-2021.2.tar.gz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 bash-completion-r1 f5e7a020fd9c741740756aac61bf75ff edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 multiprocessing b4e253ab22cef7b1085e9b67c7a3b730 ninja-utils 58ec4e54962bf45d065fb95030701514 xdg-utils fffb53a53cf17c9c0c998a3c0a590c7e cmake 44afbf15c35884f7c840470f1cf05d0d
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diff --git a/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1 b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1
new file mode 100644
index 000000000000..69fbc99edd5f
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/wxmacmolplt-7.5-r1
@@ -0,0 +1,14 @@
+BDEPEND=virtual/pkgconfig sys-devel/gnuconfig >=app-portage/elt-patches-20170815 || ( >=sys-devel/automake-1.16.5:1.16 ) >=sys-devel/autoconf-2.71 >=sys-devel/libtool-2.4
+DEFINED_PHASES=configure install prepare
+DEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.0[X,opengl]
+DESCRIPTION=Chemical 3D graphics program with GAMESS input builder
+EAPI=7
+HOMEPAGE=http://www.scl.ameslab.gov/MacMolPlt/
+INHERIT=autotools desktop toolchain-funcs wxwidgets
+KEYWORDS=~amd64 ~x86
+LICENSE=GPL-2
+RDEPEND=media-libs/glew:0= media-libs/mesa[X(+)] x11-libs/wxGTK:3.0[X,opengl]
+SLOT=0
+SRC_URI=https://wxmacmolplt.googlecode.com/files/wxmacmolplt-7.5.tar.gz
+_eclasses_=gnuconfig b6b3e92f8b8c996400074b5f61a59256 toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157 libtool 241a8f577b9781a42a7421e53448a44e autotools 9e6965bfaa00f52cc61e0d4bc44c87b3 desktop 22952d8f27cac191d75529d4c38e6bfa edos2unix 33e347e171066657f91f8b0c72ec8773 strip-linguas ac3ee41ee2d31d8c41a77c0838320cc7 wrapper 4a1902f969e5718126434fc35f3a0d9c eutils 23cb2d46c80c12aa8b25973b4cdcb257 flag-o-matic 629c5cdf86e3c68e26f2365c54c5d9f5 wxwidgets c09e9b94378cadaf6ef86ec1534c0fd6
+_md5_=79066879c49f635ae7f6925ca500e74a
diff --git a/metadata/md5-cache/sci-chemistry/xds-bin-20170930 b/metadata/md5-cache/sci-chemistry/xds-bin-20170930
new file mode 100644
index 000000000000..054cfc31c22c
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/xds-bin-20170930
@@ -0,0 +1,10 @@
+DEFINED_PHASES=install postinst unpack
+DESCRIPTION=Software for processing single-crystal X-ray monochromatic diffraction data
+EAPI=6
+HOMEPAGE=http://xds.mpimf-heidelberg.mpg.de/
+IUSE=smp
+KEYWORDS=-* ~amd64
+LICENSE=free-noncomm
+SLOT=0
+SRC_URI=ftp://ftp.mpimf-heidelberg.mpg.de/pub/kabsch/XDS-INTEL64_Linux_x86_64.tar.gz -> XDS-INTEL64_Linux_x86_64-20170930.tar.gz ftp://ftp.mpimf-heidelberg.mpg.de/pub/kabsch/XDS_html_doc.tar.gz -> XDS_html_doc-20170930.tar.gz
+_md5_=45025c807cc9ff1fae4013e124b7b388
diff --git a/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001 b/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001
new file mode 100644
index 000000000000..ce65888b2b08
--- /dev/null
+++ b/metadata/md5-cache/sci-chemistry/xyza2pipe-20121001
@@ -0,0 +1,11 @@
+DEFINED_PHASES=install prepare
+DESCRIPTION=Cross conversion environment of NMR spectra
+EAPI=6
+HOMEPAGE=http://fermi.pharm.hokudai.ac.jp/olivia/api/index.php/Xyza2pipe_src
+INHERIT=toolchain-funcs
+KEYWORDS=~amd64 ~x86 ~amd64-linux ~x86-linux
+LICENSE=olivia
+SLOT=0
+SRC_URI=http://fermi.pharm.hokudai.ac.jp/olivia/documents/xyza2pipe.tgz -> xyza2pipe-20121001.tgz
+_eclasses_=toolchain-funcs 1542e649be915f43f6908a9e93909961 multilib 5ca4e49abed8e3a2f7b56920eadee157
+_md5_=d056cc95701850434eb72d01e71d2ea5