science/rdkit: Update 2022_03_5 → 2023_03_2

Reported by: portscout
freebsd · Jun 20, 2023 · fc0ecf7 · fc0ecf7
1 parent 9fe3458
commit fc0ecf7
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Showing 3 changed files with 26 additions and 12 deletions.
diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile
@@ -1,7 +1,6 @@
 PORTNAME=	rdkit
 DISTVERSIONPREFIX=	Release_
-DISTVERSION=	2022_03_5
-PORTREVISION=	4
+DISTVERSION=	2023_03_2
 CATEGORIES=	science
 MASTER_SITES=	https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font
 DISTFILES=	Comic_Neue.zip:font
@@ -74,8 +73,7 @@ post-extract:
 	@cd ${WRKSRC}/External/rapidjson-1.1.0 && ${LN} -s ${LOCALBASE}/include/rapidjson include
 	@cd ${WRKSRC}/Data/Fonts && unzip ${DISTDIR}/${DIST_SUBDIR}/Comic_Neue.zip
 
-post-stage: # https://github.com/rdkit/rdkit/issues/2094
-	#@${MKDIR} ${STAGEDIR}${PREFIX}/lib/cmake
-	#@${MV} ${STAGEDIR}${PREFIX}/lib/*.cmake ${STAGEDIR}${PREFIX}/lib/cmake
+post-install-PGSQL-on:
+	@${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/postgresql/rdkit.so
 
 .include <bsd.port.mk>
diff --git a/science/rdkit/distinfo b/science/rdkit/distinfo
@@ -1,7 +1,7 @@
-TIMESTAMP = 1659845407
-SHA256 (rdkit-2022.03.5/Comic_Neue.zip) = b90d32da89882e5eea971682a83efa0feac9e5d9db1e43070c9eea7a87f96ff5
-SIZE (rdkit-2022.03.5/Comic_Neue.zip) = 180686
-SHA256 (rdkit-2022.03.5/rdkit-rdkit-Release_2022_03_5_GH0.tar.gz) = 38e6fb9f063b6132310f17e654f2c4350876f9164b0a17b49fe3df7d0555a744
-SIZE (rdkit-2022.03.5/rdkit-rdkit-Release_2022_03_5_GH0.tar.gz) = 78574051
-SHA256 (rdkit-2022.03.5/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715
-SIZE (rdkit-2022.03.5/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931
+TIMESTAMP = 1687244203
+SHA256 (rdkit-2023.03.2/Comic_Neue.zip) = b90d32da89882e5eea971682a83efa0feac9e5d9db1e43070c9eea7a87f96ff5
+SIZE (rdkit-2023.03.2/Comic_Neue.zip) = 180686
+SHA256 (rdkit-2023.03.2/rdkit-rdkit-Release_2023_03_2_GH0.tar.gz) = bb43216b075b93b767e6cbaecd5e95d087da887bcdc51afd36d940d8bd9f9819
+SIZE (rdkit-2023.03.2/rdkit-rdkit-Release_2023_03_2_GH0.tar.gz) = 79462770
+SHA256 (rdkit-2023.03.2/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715
+SIZE (rdkit-2023.03.2/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931
diff --git a/science/rdkit/pkg-plist b/science/rdkit/pkg-plist
@@ -110,6 +110,7 @@ include/rdkit/GraphMol/Descriptors/MolData3Ddescriptors.h
 include/rdkit/GraphMol/Descriptors/MolDescriptors.h
 include/rdkit/GraphMol/Descriptors/MolDescriptors3D.h
 include/rdkit/GraphMol/Descriptors/MolSurf.h
+include/rdkit/GraphMol/Descriptors/OxidationNumbers.h
 include/rdkit/GraphMol/Descriptors/PBF.h
 include/rdkit/GraphMol/Descriptors/PMI.h
 include/rdkit/GraphMol/Descriptors/Property.h
@@ -121,6 +122,7 @@ include/rdkit/GraphMol/DistGeomHelpers/BoundsMatrixBuilder.h
 include/rdkit/GraphMol/DistGeomHelpers/Embedder.h
 include/rdkit/GraphMol/FMCS/FMCS.h
 include/rdkit/GraphMol/FMCS/Graph.h
+include/rdkit/GraphMol/FileParsers/CDXMLParser.h
 include/rdkit/GraphMol/FileParsers/FileParserUtils.h
 include/rdkit/GraphMol/FileParsers/FileParsers.h
 include/rdkit/GraphMol/FileParsers/GeneralFileReader.h
@@ -220,6 +222,7 @@ include/rdkit/GraphMol/QueryOps.h
 include/rdkit/GraphMol/RDKitBase.h
 include/rdkit/GraphMol/RDKitQueries.h
 include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h
+include/rdkit/GraphMol/RGroupDecomposition/RGroupDecompParams.h
 include/rdkit/GraphMol/ROMol.h
 include/rdkit/GraphMol/RWMol.h
 include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h
@@ -489,6 +492,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
 %%LITTLE_ENDIAN%%lib/libRDKithc.so
 %%LITTLE_ENDIAN%%lib/libRDKithc.so.1
 %%LITTLE_ENDIAN%%lib/libRDKithc.so.1.%%SHLIB_VER%%
+%%PGSQL%%lib/postgresql/rdkit.so
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Avalon/__init__.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AllChem.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Pairs.py
@@ -582,6 +586,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/validate.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/validations.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolSurf.py
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PandasPatcher.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PandasTools.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Pharm2D/Generate.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Pharm2D/Gobbi_Pharm2D.py
@@ -600,6 +605,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Randomize.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Recap.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ReducedGraphs.py
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/RegistrationHash.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SATIS.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SaltRemover.py
 %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Scaffolds/MurckoScaffold.py
@@ -1115,6 +1121,8 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
 %%DATADIR%%/Data/Fonts/OFL.txt
 %%DATADIR%%/Data/Fonts/Telex-Regular.ttf
 %%DATADIR%%/Data/Fonts/amadeus_font_license.txt
+%%DATADIR%%/Data/Fonts/font_dumper.py
+%%DATADIR%%/Data/Fonts/roboto_regular_license.txt
 %%DATADIR%%/Data/Fonts/telex_font_license.txt
 %%DATADIR%%/Data/FragmentDescriptors.csv
 %%DATADIR%%/Data/FunctionalGroups.txt
@@ -1157,3 +1165,11 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
 %%PYTHON%%%%DATADIR%%/Scripts/create_deb_packages.sh
 %%PYTHON%%%%DATADIR%%/Scripts/test.sh
 %%DATADIR%%/license.txt
+%%PGSQL%%share/postgresql/extension/rdkit--3.8--4.0.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.0--4.0.1.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.0.1--4.1.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.1--4.1.1.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.1.1--4.2.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.2--4.3.0.sql
+%%PGSQL%%share/postgresql/extension/rdkit--4.3.0.sql
+%%PGSQL%%share/postgresql/extension/rdkit.control