Date: Sun, 13 Dec 2020 22:00:58 +0000 (UTC) From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@freebsd.org, svn-ports-all@freebsd.org, svn-ports-head@freebsd.org Subject: svn commit: r558009 - in head/science/rdkit: . files Message-ID: <202012132200.0BDM0wul027744@repo.freebsd.org>
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Author: yuri Date: Sun Dec 13 22:00:58 2020 New Revision: 558009 URL: https://svnweb.freebsd.org/changeset/ports/558009 Log: science/rdkit: Update 2018.09.3 -> 2020.09.3 Reported by: portscout Deleted: head/science/rdkit/files/patch-External_catch_CMakeLists.txt Modified: head/science/rdkit/Makefile head/science/rdkit/distinfo head/science/rdkit/pkg-plist Modified: head/science/rdkit/Makefile ============================================================================== --- head/science/rdkit/Makefile Sun Dec 13 21:43:09 2020 (r558008) +++ head/science/rdkit/Makefile Sun Dec 13 22:00:58 2020 (r558009) @@ -2,8 +2,7 @@ PORTNAME= rdkit DISTVERSIONPREFIX= Release_ -DISTVERSION= 2018_09_3 -PORTREVISION= 7 +DISTVERSION= 2020_09_3 CATEGORIES= science MAINTAINER= yuri@FreeBSD.org @@ -15,18 +14,21 @@ LICENSE_FILE= ${WRKSRC}/license.txt BUILD_DEPENDS= catch>0:devel/catch \ flex:textproc/flex \ rapidjson>=0:devel/rapidjson -LIB_DEPENDS= libboost_system.so:devel/boost-libs +LIB_DEPENDS= libboost_system.so:devel/boost-libs \ + libcoordgen.so:science/coordgenlibs \ + libfreetype.so:print/freetype2 \ + libmaeparser.so:science/maeparser USES= bison:build cmake compiler:c++11-lang eigen:3 python USE_GITHUB= yes -GH_TUPLE= schrodinger:maeparser:1.0.0:maeparser/External/CoordGen/maeparser \ - schrodinger:coordgenlibs:ede3191:coordgenlibs/External/CoordGen/coordgenlibs +GH_TUPLE= rareylab:RingDecomposerLib:v1.1.3_rdkit:RingDecomposerLib/External/RingFamilies/RingDecomposerLib USE_LDCONFIG= yes CMAKE_OFF= RDK_INSTALL_INTREE RDK_USE_FLEXBISON \ RDK_INSTALL_STATIC_LIBS RDK_SWIG_STATIC RDK_PGSQL_STATIC \ - RDK_OPTIMIZE_NATIVE -CMAKE_ARGS= -DFREEBSD_DOCSDIR:PATH=${DOCSDIR} -DCATCH_DIR=${LOCALBASE} + RDK_OPTIMIZE_NATIVE \ + RDK_BUILD_CPP_TESTS +CMAKE_ARGS= -DFREEBSD_DOCSDIR:PATH=${DOCSDIR} -DCATCH_DIR=${LOCALBASE}/include/catch2 DATADIR= ${PREFIX}/share/RDKit DOCSDIR= ${PREFIX}/share/doc/RDKit Modified: head/science/rdkit/distinfo ============================================================================== --- head/science/rdkit/distinfo Sun Dec 13 21:43:09 2020 (r558008) +++ head/science/rdkit/distinfo Sun Dec 13 22:00:58 2020 (r558009) @@ -1,7 +1,5 @@ -TIMESTAMP = 1553998061 -SHA256 (rdkit-rdkit-Release_2018_09_3_GH0.tar.gz) = 3be20bade43657c0d74617ab99ca30f872eaaedc314a87f690ac38e5ef590224 -SIZE (rdkit-rdkit-Release_2018_09_3_GH0.tar.gz) = 54644917 -SHA256 (schrodinger-maeparser-1.0.0_GH0.tar.gz) = f21e49d25fda5fb2ba4d698f104aa3fbfdd131d92f0807f3e617c15ebfc314aa -SIZE (schrodinger-maeparser-1.0.0_GH0.tar.gz) = 26292 -SHA256 (schrodinger-coordgenlibs-ede3191_GH0.tar.gz) = 85b1ab66647a523a87bee584533fa81315ea82fde42542aa59e1e08bdf734471 -SIZE (schrodinger-coordgenlibs-ede3191_GH0.tar.gz) = 3721485 +TIMESTAMP = 1607891776 +SHA256 (rdkit-rdkit-Release_2020_09_3_GH0.tar.gz) = aa95bf3cbeef287eeb6d9759ff0992d2f92f2171b1758af71b7c9a0ec97a0660 +SIZE (rdkit-rdkit-Release_2020_09_3_GH0.tar.gz) = 58598385 +SHA256 (rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 +SIZE (rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 Modified: head/science/rdkit/pkg-plist ============================================================================== --- head/science/rdkit/pkg-plist Sun Dec 13 21:43:09 2020 (r558008) +++ head/science/rdkit/pkg-plist Sun Dec 13 22:00:58 2020 (r558009) @@ -1,3 +1,4 @@ +include/rdkit/CIPLabeler/CIPLabeler.h include/rdkit/Catalogs/Catalog.h include/rdkit/Catalogs/CatalogEntry.h include/rdkit/Catalogs/CatalogParams.h @@ -10,6 +11,7 @@ include/rdkit/DataStructs/BitVect.h include/rdkit/DataStructs/BitVectUtils.h include/rdkit/DataStructs/BitVects.h include/rdkit/DataStructs/DatastructsException.h +include/rdkit/DataStructs/DatastructsStreamOps.h include/rdkit/DataStructs/DiscreteDistMat.h include/rdkit/DataStructs/DiscreteValueVect.h include/rdkit/DataStructs/ExplicitBitVect.h @@ -59,19 +61,21 @@ include/rdkit/Geometry/Transform3D.h include/rdkit/Geometry/UniformGrid3D.h include/rdkit/Geometry/Utils.h include/rdkit/Geometry/point.h +include/rdkit/GraphMol/Abbreviations/Abbreviations.h include/rdkit/GraphMol/Atom.h include/rdkit/GraphMol/AtomIterators.h include/rdkit/GraphMol/Bond.h include/rdkit/GraphMol/BondIterators.h include/rdkit/GraphMol/Canon.h -include/rdkit/GraphMol/ChemReactions/CartesianProduct.h -include/rdkit/GraphMol/ChemReactions/Enumerate.h -include/rdkit/GraphMol/ChemReactions/EnumerateBase.h -include/rdkit/GraphMol/ChemReactions/EnumerationPickler.h -include/rdkit/GraphMol/ChemReactions/EnumerationStrategyBase.h +include/rdkit/GraphMol/ChemReactions/Enumerate/CartesianProduct.h +include/rdkit/GraphMol/ChemReactions/Enumerate/Enumerate.h +include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerateBase.h +include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerateTypes.h +include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerationPickler.h +include/rdkit/GraphMol/ChemReactions/Enumerate/EnumerationStrategyBase.h +include/rdkit/GraphMol/ChemReactions/Enumerate/RandomSample.h +include/rdkit/GraphMol/ChemReactions/Enumerate/RandomSampleAllBBs.h include/rdkit/GraphMol/ChemReactions/PreprocessRxn.h -include/rdkit/GraphMol/ChemReactions/RandomSample.h -include/rdkit/GraphMol/ChemReactions/RandomSampleAllBBs.h include/rdkit/GraphMol/ChemReactions/Reaction.h include/rdkit/GraphMol/ChemReactions/ReactionFingerprints.h include/rdkit/GraphMol/ChemReactions/ReactionParser.h @@ -87,9 +91,13 @@ include/rdkit/GraphMol/CoordGen.h include/rdkit/GraphMol/Depictor/DepictUtils.h include/rdkit/GraphMol/Depictor/EmbeddedFrag.h include/rdkit/GraphMol/Depictor/RDDepictor.h +include/rdkit/GraphMol/Deprotect/Deprotect.h include/rdkit/GraphMol/Descriptors/AUTOCORR2D.h include/rdkit/GraphMol/Descriptors/AUTOCORR3D.h +include/rdkit/GraphMol/Descriptors/AtomFeat.h +include/rdkit/GraphMol/Descriptors/BCUT.h include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h +include/rdkit/GraphMol/Descriptors/CoulombMat.h include/rdkit/GraphMol/Descriptors/Crippen.h include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h include/rdkit/GraphMol/Descriptors/EEM.h @@ -112,18 +120,16 @@ include/rdkit/GraphMol/DistGeomHelpers/BoundsMatrixBui include/rdkit/GraphMol/DistGeomHelpers/Embedder.h include/rdkit/GraphMol/FMCS/FMCS.h include/rdkit/GraphMol/FMCS/Graph.h -include/rdkit/GraphMol/FMCS/MatchTable.h -include/rdkit/GraphMol/FMCS/MaximumCommonSubgraph.h -include/rdkit/GraphMol/FMCS/RingMatchTableSet.h -include/rdkit/GraphMol/FMCS/Seed.h -include/rdkit/GraphMol/FMCS/SeedSet.h -include/rdkit/GraphMol/FMCS/SubstructMatchCustom.h -include/rdkit/GraphMol/FMCS/SubstructureCache.h include/rdkit/GraphMol/FileParsers/FileParserUtils.h include/rdkit/GraphMol/FileParsers/FileParsers.h +include/rdkit/GraphMol/FileParsers/GeneralFileReader.h include/rdkit/GraphMol/FileParsers/MolFileStereochem.h include/rdkit/GraphMol/FileParsers/MolSupplier.h include/rdkit/GraphMol/FileParsers/MolWriters.h +include/rdkit/GraphMol/FileParsers/MultithreadedMolSupplier.h +include/rdkit/GraphMol/FileParsers/MultithreadedSDMolSupplier.h +include/rdkit/GraphMol/FileParsers/MultithreadedSmilesMolSupplier.h +include/rdkit/GraphMol/FileParsers/PNGParser.h include/rdkit/GraphMol/FileParsers/SequenceParsers.h include/rdkit/GraphMol/FileParsers/SequenceWriters.h include/rdkit/GraphMol/FilterCatalog/FilterCatalog.h @@ -137,12 +143,14 @@ include/rdkit/GraphMol/Fingerprints/FingerprintGenerat include/rdkit/GraphMol/Fingerprints/FingerprintUtil.h include/rdkit/GraphMol/Fingerprints/Fingerprints.h include/rdkit/GraphMol/Fingerprints/MACCS.h +include/rdkit/GraphMol/Fingerprints/MHFP.h include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h include/rdkit/GraphMol/Fingerprints/MorganGenerator.h include/rdkit/GraphMol/Fingerprints/RDKitFPGenerator.h include/rdkit/GraphMol/Fingerprints/TopologicalTorsionGenerator.h include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h +include/rdkit/GraphMol/ForceFieldHelpers/FFConvenience.h include/rdkit/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h include/rdkit/GraphMol/ForceFieldHelpers/MMFF/Builder.h include/rdkit/GraphMol/ForceFieldHelpers/MMFF/MMFF.h @@ -166,34 +174,42 @@ include/rdkit/GraphMol/MolChemicalFeatures/FeaturePars include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeature.h include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h +include/rdkit/GraphMol/MolDraw2D/DrawText.h +include/rdkit/GraphMol/MolDraw2D/DrawTextFT.h +include/rdkit/GraphMol/MolDraw2D/DrawTextFTJS.h +include/rdkit/GraphMol/MolDraw2D/DrawTextFTSVG.h +include/rdkit/GraphMol/MolDraw2D/DrawTextJS.h +include/rdkit/GraphMol/MolDraw2D/DrawTextSVG.h include/rdkit/GraphMol/MolDraw2D/MolDraw2D.h -include/rdkit/GraphMol/MolDraw2D/MolDraw2DDetails.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2DJS.h include/rdkit/GraphMol/MolDraw2D/MolDraw2DSVG.h include/rdkit/GraphMol/MolDraw2D/MolDraw2DUtils.h include/rdkit/GraphMol/MolDraw2D/MolDraw2Dwx.h +include/rdkit/GraphMol/MolEnumerator/MolEnumerator.h include/rdkit/GraphMol/MolHash/MolHash.h +include/rdkit/GraphMol/MolHash/nmmolhash.h include/rdkit/GraphMol/MolInterchange/MolInterchange.h include/rdkit/GraphMol/MolInterchange/details.h include/rdkit/GraphMol/MolOps.h include/rdkit/GraphMol/MolPickler.h -include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogEntry.h -include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogParams.h -include/rdkit/GraphMol/MolStandardize/AcidBaseCatalogUtils.h +include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogEntry.h +include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogParams.h +include/rdkit/GraphMol/MolStandardize/AcidBaseCatalog/AcidBaseCatalogUtils.h include/rdkit/GraphMol/MolStandardize/Charge.h include/rdkit/GraphMol/MolStandardize/Fragment.h -include/rdkit/GraphMol/MolStandardize/FragmentCatalogEntry.h -include/rdkit/GraphMol/MolStandardize/FragmentCatalogParams.h -include/rdkit/GraphMol/MolStandardize/FragmentCatalogUtils.h +include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogEntry.h +include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogParams.h +include/rdkit/GraphMol/MolStandardize/FragmentCatalog/FragmentCatalogUtils.h include/rdkit/GraphMol/MolStandardize/Metal.h include/rdkit/GraphMol/MolStandardize/MolStandardize.h include/rdkit/GraphMol/MolStandardize/Normalize.h include/rdkit/GraphMol/MolStandardize/Tautomer.h -include/rdkit/GraphMol/MolStandardize/TautomerCatalogEntry.h -include/rdkit/GraphMol/MolStandardize/TautomerCatalogParams.h -include/rdkit/GraphMol/MolStandardize/TautomerCatalogUtils.h -include/rdkit/GraphMol/MolStandardize/TransformCatalogEntry.h -include/rdkit/GraphMol/MolStandardize/TransformCatalogParams.h -include/rdkit/GraphMol/MolStandardize/TransformCatalogUtils.h +include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogEntry.h +include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogParams.h +include/rdkit/GraphMol/MolStandardize/TautomerCatalog/TautomerCatalogUtils.h +include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogEntry.h +include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogParams.h +include/rdkit/GraphMol/MolStandardize/TransformCatalog/TransformCatalogUtils.h include/rdkit/GraphMol/MolStandardize/Validate.h include/rdkit/GraphMol/MolTransforms/MolTransforms.h include/rdkit/GraphMol/MonomerInfo.h @@ -216,6 +232,7 @@ include/rdkit/GraphMol/SLNParse/SLNAttribs.h include/rdkit/GraphMol/SLNParse/SLNParse.h include/rdkit/GraphMol/SLNParse/SLNParseOps.h include/rdkit/GraphMol/SanitException.h +include/rdkit/GraphMol/ScaffoldNetwork/ScaffoldNetwork.h include/rdkit/GraphMol/ShapeHelpers/ShapeEncoder.h include/rdkit/GraphMol/ShapeHelpers/ShapeUtils.h include/rdkit/GraphMol/SmilesParse/SmartsWrite.h @@ -224,24 +241,22 @@ include/rdkit/GraphMol/SmilesParse/SmilesParseOps.h include/rdkit/GraphMol/SmilesParse/SmilesWrite.h include/rdkit/GraphMol/SmilesParse/primes.h include/rdkit/GraphMol/StereoGroup.h -include/rdkit/GraphMol/StructChecker/Pattern.h -include/rdkit/GraphMol/StructChecker/ReCharge.h -include/rdkit/GraphMol/StructChecker/Stereo.h -include/rdkit/GraphMol/StructChecker/StripSmallFragments.h -include/rdkit/GraphMol/StructChecker/StructChecker.h -include/rdkit/GraphMol/StructChecker/Tautomer.h -include/rdkit/GraphMol/StructChecker/Utilites.h include/rdkit/GraphMol/Subgraphs/SubgraphUtils.h include/rdkit/GraphMol/Subgraphs/Subgraphs.h +include/rdkit/GraphMol/SubstanceGroup.h include/rdkit/GraphMol/Substruct/SubstructMatch.h include/rdkit/GraphMol/Substruct/SubstructUtils.h +include/rdkit/GraphMol/SubstructLibrary/PatternFactory.h include/rdkit/GraphMol/SubstructLibrary/SubstructLibrary.h +include/rdkit/GraphMol/SubstructLibrary/SubstructLibrarySerialization.h +include/rdkit/GraphMol/TautomerQuery/TautomerQuery.h include/rdkit/GraphMol/Trajectory/Snapshot.h include/rdkit/GraphMol/Trajectory/Trajectory.h include/rdkit/GraphMol/atomic_data.h include/rdkit/GraphMol/details.h include/rdkit/GraphMol/new_canon.h include/rdkit/Numerics/Alignment/AlignPoints.h +include/rdkit/Numerics/Conrec.h include/rdkit/Numerics/EigenSolvers/PowerEigenSolver.h include/rdkit/Numerics/Matrix.h include/rdkit/Numerics/Optimizer/BFGSOpt.h @@ -254,6 +269,7 @@ include/rdkit/Query/GreaterEqualQuery.h include/rdkit/Query/GreaterQuery.h include/rdkit/Query/LessEqualQuery.h include/rdkit/Query/LessQuery.h +include/rdkit/Query/NullQueryAlgebra.h include/rdkit/Query/OrQuery.h include/rdkit/Query/Query.h include/rdkit/Query/QueryObjects.h @@ -269,6 +285,7 @@ include/rdkit/Query/XOrQuery.h include/rdkit/RDGeneral/BadFileException.h include/rdkit/RDGeneral/BoostEndInclude.h include/rdkit/RDGeneral/BoostStartInclude.h +include/rdkit/RDGeneral/ConcurrentQueue.h include/rdkit/RDGeneral/Dict.h include/rdkit/RDGeneral/Exceptions.h include/rdkit/RDGeneral/FileParseException.h @@ -286,25 +303,34 @@ include/rdkit/RDGeneral/Ranking.h include/rdkit/RDGeneral/StreamOps.h include/rdkit/RDGeneral/export.h include/rdkit/RDGeneral/hanoiSort.h -include/rdkit/RDGeneral/hash/hash/detail/float_functions.hpp -include/rdkit/RDGeneral/hash/hash/detail/hash_float.hpp -include/rdkit/RDGeneral/hash/hash/extensions.hpp -include/rdkit/RDGeneral/hash/hash/hash.hpp -include/rdkit/RDGeneral/hash/hash/hash_fwd.hpp +include/rdkit/RDGeneral/hash/detail/float_functions.hpp +include/rdkit/RDGeneral/hash/detail/hash_float.hpp +include/rdkit/RDGeneral/hash/extensions.hpp +include/rdkit/RDGeneral/hash/hash.hpp +include/rdkit/RDGeneral/hash/hash_fwd.hpp include/rdkit/RDGeneral/test.h include/rdkit/RDGeneral/types.h include/rdkit/RDGeneral/utils.h include/rdkit/RDGeneral/versions.h -%%LITTLE_ENDIAN%%include/rdkit/SimDivPickers/DistPicker.h -%%LITTLE_ENDIAN%%include/rdkit/SimDivPickers/HierarchicalClusterPicker.h -%%LITTLE_ENDIAN%%include/rdkit/SimDivPickers/MaxMinPicker.h +include/rdkit/RDStreams/streams.h +include/rdkit/RingDecomposerLib.h +include/rdkit/SimDivPickers/DistPicker.h +include/rdkit/SimDivPickers/HierarchicalClusterPicker.h +include/rdkit/SimDivPickers/LeaderPicker.h +include/rdkit/SimDivPickers/MaxMinPicker.h lib/cmake/rdkit/rdkit-config-version.cmake lib/cmake/rdkit/rdkit-config.cmake lib/cmake/rdkit/rdkit-targets-%%CMAKE_BUILD_TYPE%%.cmake lib/cmake/rdkit/rdkit-targets.cmake +lib/libRDKitAbbreviations.so +lib/libRDKitAbbreviations.so.1 +lib/libRDKitAbbreviations.so.1.%%SHLIB_VER%% lib/libRDKitAlignment.so lib/libRDKitAlignment.so.1 lib/libRDKitAlignment.so.1.%%SHLIB_VER%% +lib/libRDKitCIPLabeler.so +lib/libRDKitCIPLabeler.so.1 +lib/libRDKitCIPLabeler.so.1.%%SHLIB_VER%% lib/libRDKitCatalogs.so lib/libRDKitCatalogs.so.1 lib/libRDKitCatalogs.so.1.%%SHLIB_VER%% @@ -323,6 +349,9 @@ lib/libRDKitDataStructs.so.1.%%SHLIB_VER%% lib/libRDKitDepictor.so lib/libRDKitDepictor.so.1 lib/libRDKitDepictor.so.1.%%SHLIB_VER%% +lib/libRDKitDeprotect.so +lib/libRDKitDeprotect.so.1 +lib/libRDKitDeprotect.so.1.%%SHLIB_VER%% lib/libRDKitDescriptors.so lib/libRDKitDescriptors.so.1 lib/libRDKitDescriptors.so.1.%%SHLIB_VER%% @@ -377,6 +406,9 @@ lib/libRDKitMolChemicalFeatures.so.1.%%SHLIB_VER%% lib/libRDKitMolDraw2D.so lib/libRDKitMolDraw2D.so.1 lib/libRDKitMolDraw2D.so.1.%%SHLIB_VER%% +lib/libRDKitMolEnumerator.so +lib/libRDKitMolEnumerator.so.1 +lib/libRDKitMolEnumerator.so.1.%%SHLIB_VER%% lib/libRDKitMolHash.so lib/libRDKitMolHash.so.1 lib/libRDKitMolHash.so.1.%%SHLIB_VER%% @@ -389,6 +421,9 @@ lib/libRDKitMolStandardize.so.1.%%SHLIB_VER%% lib/libRDKitMolTransforms.so lib/libRDKitMolTransforms.so.1 lib/libRDKitMolTransforms.so.1.%%SHLIB_VER%% +lib/libRDKitO3AAlign.so +lib/libRDKitO3AAlign.so.1 +lib/libRDKitO3AAlign.so.1.%%SHLIB_VER%% lib/libRDKitOptimizer.so lib/libRDKitOptimizer.so.1 lib/libRDKitOptimizer.so.1.%%SHLIB_VER%% @@ -404,15 +439,24 @@ lib/libRDKitRDGeneral.so.1.%%SHLIB_VER%% lib/libRDKitRDGeometryLib.so lib/libRDKitRDGeometryLib.so.1 lib/libRDKitRDGeometryLib.so.1.%%SHLIB_VER%% +lib/libRDKitRDStreams.so +lib/libRDKitRDStreams.so.1 +lib/libRDKitRDStreams.so.1.%%SHLIB_VER%% lib/libRDKitRGroupDecomposition.so lib/libRDKitRGroupDecomposition.so.1 lib/libRDKitRGroupDecomposition.so.1.%%SHLIB_VER%% lib/libRDKitReducedGraphs.so lib/libRDKitReducedGraphs.so.1 lib/libRDKitReducedGraphs.so.1.%%SHLIB_VER%% +lib/libRDKitRingDecomposerLib.so +lib/libRDKitRingDecomposerLib.so.1 +lib/libRDKitRingDecomposerLib.so.1.%%SHLIB_VER%% lib/libRDKitSLNParse.so lib/libRDKitSLNParse.so.1 lib/libRDKitSLNParse.so.1.%%SHLIB_VER%% +lib/libRDKitScaffoldNetwork.so +lib/libRDKitScaffoldNetwork.so.1 +lib/libRDKitScaffoldNetwork.so.1.%%SHLIB_VER%% lib/libRDKitShapeHelpers.so lib/libRDKitShapeHelpers.so.1 lib/libRDKitShapeHelpers.so.1.%%SHLIB_VER%% @@ -422,9 +466,6 @@ lib/libRDKitShapeHelpers.so.1.%%SHLIB_VER%% lib/libRDKitSmilesParse.so lib/libRDKitSmilesParse.so.1 lib/libRDKitSmilesParse.so.1.%%SHLIB_VER%% -lib/libRDKitStructChecker.so -lib/libRDKitStructChecker.so.1 -lib/libRDKitStructChecker.so.1.%%SHLIB_VER%% lib/libRDKitSubgraphs.so lib/libRDKitSubgraphs.so.1 lib/libRDKitSubgraphs.so.1.%%SHLIB_VER%% @@ -434,18 +475,15 @@ lib/libRDKitSubstructLibrary.so.1.%%SHLIB_VER%% lib/libRDKitSubstructMatch.so lib/libRDKitSubstructMatch.so.1 lib/libRDKitSubstructMatch.so.1.%%SHLIB_VER%% +lib/libRDKitTautomerQuery.so +lib/libRDKitTautomerQuery.so.1 +lib/libRDKitTautomerQuery.so.1.%%SHLIB_VER%% lib/libRDKitTrajectory.so lib/libRDKitTrajectory.so.1 lib/libRDKitTrajectory.so.1.%%SHLIB_VER%% -lib/libRDKitcoordgenlib.so -lib/libRDKitcoordgenlib.so.1 -lib/libRDKitcoordgenlib.so.1.%%SHLIB_VER%% %%LITTLE_ENDIAN%%lib/libRDKithc.so %%LITTLE_ENDIAN%%lib/libRDKithc.so.1 %%LITTLE_ENDIAN%%lib/libRDKithc.so.1.%%SHLIB_VER%% -lib/libRDKitmaeparser.so -lib/libRDKitmaeparser.so.1 -lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Avalon/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AllChem.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/AtomPairs/Pairs.py @@ -533,12 +571,12 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/resonance.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/standardize.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/tautomer.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/test_standardizer.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/utils.py %%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/PandasTools.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PeriodicTable.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Pharm2D/Generate.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Pharm2D/Gobbi_Pharm2D.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Pharm2D/LazyGenerator.py @@ -559,7 +597,9 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SATIS.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SaltRemover.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Scaffolds/MurckoScaffold.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Scaffolds/ScaffoldNetwork.ipynb %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Scaffolds/__init__.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Scaffolds/rdScaffoldNetwork.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/ShowMols.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SimpleEnum/Enumerator.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/SimpleEnum/__init__.py @@ -579,19 +619,24 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/fmcs/fmcs %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/fmcs/fmcs.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/inchi.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdAbbreviations.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdCIPLabeler.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdChemReactions.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdChemicalFeatures.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdCoordGen.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdDepictor.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdDeprotect.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdDistGeom.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdFMCS.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdFingerprintGenerator.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdForceFieldHelpers.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMHFPFingerprint.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMMPA.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolAlign.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolCatalog.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolChemicalFeatures.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolDescriptors.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolEnumerator.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolHash.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolInterchange.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdMolTransforms.so @@ -600,8 +645,8 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdReducedGraphs.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdSLNParse.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdShapeHelpers.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdStructChecker.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdSubstructLibrary.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdTautomerQuery.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdchem.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdfiltercatalog.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/rdfragcatalog.so @@ -743,7 +788,6 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/VLib/Transform.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/VLib/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/_py2_pickle.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/rdBase.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/six.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/PDF/__init__.py @@ -1002,6 +1046,10 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%DATADIR%%/Data/DTDs/RD_Dataset.dtd %%DATADIR%%/Data/DTDs/RD_Model.dtd %%DATADIR%%/Data/DTDs/validate.py +%%DATADIR%%/Data/Fonts/Amadeus.ttf +%%DATADIR%%/Data/Fonts/Telex-Regular.ttf +%%DATADIR%%/Data/Fonts/amadeus_font_license.txt +%%DATADIR%%/Data/Fonts/telex_font_license.txt %%DATADIR%%/Data/FragmentDescriptors.csv %%DATADIR%%/Data/FunctionalGroups.txt %%DATADIR%%/Data/Functional_Group_Hierarchy.txt @@ -1031,7 +1079,6 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%DATADIR%%/Data/struchk/checkfgs.chk %%DATADIR%%/Data/struchk/checkfgs.opt %%DATADIR%%/Data/struchk/checkfgs.trn -%%DATADIR%%/Data/templates.mae %%PYTHON%%%%DATADIR%%/Projects/DbCLI/CreateDb.py %%PYTHON%%%%DATADIR%%/Projects/DbCLI/SearchDb.py %%PYTHON%%%%DATADIR%%/Projects/DbCLI/TestDbCLI.py @@ -1047,4 +1094,5 @@ lib/libRDKitmaeparser.so.1.%%SHLIB_VER%% %%PYTHON%%%%DATADIR%%/Scripts/PythonFormat.py %%PYTHON%%%%DATADIR%%/Scripts/README.md %%PYTHON%%%%DATADIR%%/Scripts/create_deb_packages.sh +%%PYTHON%%%%DATADIR%%/Scripts/test.sh %%DATADIR%%/license.txt
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