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ESMTPS id 4WwmXM5QR6zbfM; Sat, 31 Aug 2024 07:16:19 +0000 (UTC) (envelope-from git@FreeBSD.org) Received: from gitrepo.freebsd.org ([127.0.1.44]) by gitrepo.freebsd.org (8.18.1/8.18.1) with ESMTP id 47V7GJic067618; Sat, 31 Aug 2024 07:16:19 GMT (envelope-from git@gitrepo.freebsd.org) Received: (from git@localhost) by gitrepo.freebsd.org (8.18.1/8.18.1/Submit) id 47V7GJYj067615; Sat, 31 Aug 2024 07:16:19 GMT (envelope-from git) Date: Sat, 31 Aug 2024 07:16:19 GMT Message-Id: <202408310716.47V7GJYj067615@gitrepo.freebsd.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org From: Yuri Victorovich Subject: git: ba44d373cd83 - main - science/rdkit: update 2023_09_6 =?utf-8?Q?=E2=86=92?= 2024_03_6 List-Id: Commits to the main branch of the FreeBSD ports repository List-Archive: https://lists.freebsd.org/archives/dev-commits-ports-main List-Help: List-Post: List-Subscribe: List-Unsubscribe: X-BeenThere: dev-commits-ports-main@freebsd.org Sender: owner-dev-commits-ports-main@FreeBSD.org MIME-Version: 1.0 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: 8bit X-Git-Committer: yuri X-Git-Repository: ports X-Git-Refname: refs/heads/main X-Git-Reftype: branch X-Git-Commit: ba44d373cd83b7e0a4af2dbf12a4d1bcfa6187b5 Auto-Submitted: auto-generated The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=ba44d373cd83b7e0a4af2dbf12a4d1bcfa6187b5 commit ba44d373cd83b7e0a4af2dbf12a4d1bcfa6187b5 Author: Yuri Victorovich AuthorDate: 2024-08-31 03:42:20 +0000 Commit: Yuri Victorovich CommitDate: 2024-08-31 07:16:12 +0000 science/rdkit: update 2023_09_6 → 2024_03_6 Reported by: portscout --- science/rdkit/Makefile | 17 ++++++-- science/rdkit/distinfo | 14 +++---- science/rdkit/pkg-plist | 107 ++++++++++++++---------------------------------- 3 files changed, 50 insertions(+), 88 deletions(-) diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile index 2aa61a3a6f1c..3d0230c5ffec 100644 --- a/science/rdkit/Makefile +++ b/science/rdkit/Makefile @@ -1,10 +1,11 @@ PORTNAME= rdkit DISTVERSIONPREFIX= Release_ -DISTVERSION= 2023_09_6 +DISTVERSION= 2024_03_6 CATEGORIES= science MASTER_SITES= https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font -DISTFILES= Comic_Neue.zip:font +DISTFILES= ComicNeue-Regular.ttf:font DIST_SUBDIR= ${PORTNAME}-${PORTVERSION} +EXTRACT_ONLY= ${DISTFILES:C/:.*//:N*.ttf} MAINTAINER= yuri@FreeBSD.org COMMENT= Collection of cheminformatics and machine-learning software @@ -25,7 +26,7 @@ LIB_DEPENDS= libboost_system.so:devel/boost-libs \ libfreetype.so:print/freetype2 \ libmaeparser.so:science/maeparser -USES= bison:build cmake compiler:c++11-lang eigen:3 python +USES= bison:build cmake:testing compiler:c++11-lang eigen:3 python USE_GITHUB= yes GH_TUPLE= rareylab:RingDecomposerLib:v1.1.3_rdkit:RingDecomposerLib/External/RingFamilies/RingDecomposerLib USE_LDCONFIG= yes @@ -42,6 +43,12 @@ CXXFLAGS+= -D_GNU_SOURCE DATADIR= ${PREFIX}/share/RDKit DOCSDIR= ${PREFIX}/share/doc/RDKit +# RDBASE=${STAGEDIR}${PREFIX} +TEST_ENV= ${MAKE_ENV} \ + RDBASE=${WRKSRC} \ + PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} \ + LD_LIBRARY_PATH=${STAGEDIR}${PREFIX}/lib + PLIST_SUB= SHLIB_VER=${PORTVERSION} OPTIONS_DEFINE= DOCS PGSQL PYTHON @@ -76,9 +83,11 @@ PLIST_SUB+= LITTLE_ENDIAN="@comment " post-extract: @${MKDIR} ${WRKSRC}/External/rapidjson-1.1.0 @cd ${WRKSRC}/External/rapidjson-1.1.0 && ${LN} -s ${LOCALBASE}/include/rapidjson include - @cd ${WRKSRC}/Data/Fonts && unzip ${DISTDIR}/${DIST_SUBDIR}/Comic_Neue.zip + @cd ${WRKSRC}/Data/Fonts && ${CP} ${DISTDIR}/${DIST_SUBDIR}/ComicNeue-Regular.ttf . post-install-PGSQL-on: @${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/postgresql/rdkit.so +# many tests fail, see https://github.com/rdkit/rdkit/issues/7779 + .include diff --git a/science/rdkit/distinfo b/science/rdkit/distinfo index f1bd36220762..af1e4cf83c65 100644 --- a/science/rdkit/distinfo +++ b/science/rdkit/distinfo @@ -1,7 +1,7 @@ -TIMESTAMP = 1709878620 -SHA256 (rdkit-2023.09.6/Comic_Neue.zip) = ee69c0c8f7ae7777cea33d9df1437815b0c79b12bd5d9ec7ca2877983bb6b980 -SIZE (rdkit-2023.09.6/Comic_Neue.zip) = 180682 -SHA256 (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = e8f580db8fe14070d009adafb1f0e5b15c12ebe6c1cf4e99085c0615be3996fc -SIZE (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = 80239558 -SHA256 (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 -SIZE (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 +TIMESTAMP = 1725065957 +SHA256 (rdkit-2024.03.6/ComicNeue-Regular.ttf) = 8eaa5a108104e41d3f203af0428f2a368bb7217dce74f5b2afd7c97c38c8ca90 +SIZE (rdkit-2024.03.6/ComicNeue-Regular.ttf) = 21915 +SHA256 (rdkit-2024.03.6/rdkit-rdkit-Release_2024_03_6_GH0.tar.gz) = 5002ff97e59d9c08f4faa1c6a2e276a695f6874dfc93e28cbbd62dab4f0b40d7 +SIZE (rdkit-2024.03.6/rdkit-rdkit-Release_2024_03_6_GH0.tar.gz) = 80462644 +SHA256 (rdkit-2024.03.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715 +SIZE (rdkit-2024.03.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931 diff --git a/science/rdkit/pkg-plist b/science/rdkit/pkg-plist index d0d492982c90..eabbfffc1000 100644 --- a/science/rdkit/pkg-plist +++ b/science/rdkit/pkg-plist @@ -1,5 +1,3 @@ -include/rdkit/CIPLabeler/CIPLabeler.h -include/rdkit/CIPLabeler/TooManyNodesException.h include/rdkit/Catalogs/Catalog.h include/rdkit/Catalogs/CatalogEntry.h include/rdkit/Catalogs/CatalogParams.h @@ -24,12 +22,19 @@ include/rdkit/DataStructs/base64.h include/rdkit/DistGeom/BoundsMatrix.h include/rdkit/DistGeom/ChiralSet.h include/rdkit/DistGeom/ChiralViolationContrib.h +include/rdkit/DistGeom/ChiralViolationContribs.h include/rdkit/DistGeom/DistGeomUtils.h include/rdkit/DistGeom/DistViolationContrib.h +include/rdkit/DistGeom/DistViolationContribs.h include/rdkit/DistGeom/FourthDimContrib.h +include/rdkit/DistGeom/FourthDimContribs.h include/rdkit/DistGeom/TriangleSmooth.h include/rdkit/Features/Feature.h +include/rdkit/ForceField/AngleConstraint.h +include/rdkit/ForceField/AngleConstraints.h include/rdkit/ForceField/Contrib.h +include/rdkit/ForceField/DistanceConstraint.h +include/rdkit/ForceField/DistanceConstraints.h include/rdkit/ForceField/ForceField.h include/rdkit/ForceField/MMFF/AngleBend.h include/rdkit/ForceField/MMFF/AngleConstraint.h @@ -43,17 +48,21 @@ include/rdkit/ForceField/MMFF/PositionConstraint.h include/rdkit/ForceField/MMFF/StretchBend.h include/rdkit/ForceField/MMFF/TorsionAngle.h include/rdkit/ForceField/MMFF/TorsionConstraint.h +include/rdkit/ForceField/PositionConstraint.h +include/rdkit/ForceField/TorsionConstraint.h include/rdkit/ForceField/UFF/AngleBend.h include/rdkit/ForceField/UFF/AngleConstraint.h include/rdkit/ForceField/UFF/BondStretch.h include/rdkit/ForceField/UFF/Contribs.h include/rdkit/ForceField/UFF/DistanceConstraint.h include/rdkit/ForceField/UFF/Inversion.h +include/rdkit/ForceField/UFF/Inversions.h include/rdkit/ForceField/UFF/Nonbonded.h include/rdkit/ForceField/UFF/Params.h include/rdkit/ForceField/UFF/PositionConstraint.h include/rdkit/ForceField/UFF/TorsionAngle.h include/rdkit/ForceField/UFF/TorsionConstraint.h +include/rdkit/ForceField/UFF/Utils.h include/rdkit/Geometry/Grid3D.h include/rdkit/Geometry/GridUtils.h include/rdkit/Geometry/Transform.h @@ -65,8 +74,11 @@ include/rdkit/Geometry/point.h include/rdkit/GraphMol/Abbreviations/Abbreviations.h include/rdkit/GraphMol/Atom.h include/rdkit/GraphMol/AtomIterators.h +include/rdkit/GraphMol/Atropisomers.h include/rdkit/GraphMol/Bond.h include/rdkit/GraphMol/BondIterators.h +include/rdkit/GraphMol/CIPLabeler/CIPLabeler.h +include/rdkit/GraphMol/CIPLabeler/TooManyNodesException.h include/rdkit/GraphMol/Canon.h include/rdkit/GraphMol/ChemReactions/Enumerate/CartesianProduct.h include/rdkit/GraphMol/ChemReactions/Enumerate/Enumerate.h @@ -100,6 +112,7 @@ 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/DCLV.h include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h include/rdkit/GraphMol/Descriptors/EEM.h include/rdkit/GraphMol/Descriptors/GETAWAY.h @@ -125,9 +138,11 @@ 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/FileWriters.h include/rdkit/GraphMol/FileParsers/GeneralFileReader.h include/rdkit/GraphMol/FileParsers/MolFileStereochem.h include/rdkit/GraphMol/FileParsers/MolSupplier.h +include/rdkit/GraphMol/FileParsers/MolSupplier.v1API.h include/rdkit/GraphMol/FileParsers/MolWriters.h include/rdkit/GraphMol/FileParsers/MultithreadedMolSupplier.h include/rdkit/GraphMol/FileParsers/MultithreadedSDMolSupplier.h @@ -151,6 +166,7 @@ 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/TorsionAngleContribs.h include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h include/rdkit/GraphMol/ForceFieldHelpers/FFConvenience.h @@ -169,7 +185,7 @@ include/rdkit/GraphMol/GeneralizedSubstruct/XQMol.h include/rdkit/GraphMol/GenericGroups/GenericGroups.h include/rdkit/GraphMol/GraphMol.h include/rdkit/GraphMol/MMPA/MMPA.h -include/rdkit/GraphMol/MarvinParser/MarvinParser.h +include/rdkit/GraphMol/MarvinParse/MarvinParser.h include/rdkit/GraphMol/MolAlign/AlignMolecules.h include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h include/rdkit/GraphMol/MolBundle.h @@ -287,6 +303,7 @@ include/rdkit/Query/XOrQuery.h %%PYTHON%%include/rdkit/RDBoost/Wrap.h %%PYTHON%%include/rdkit/RDBoost/boost_numpy.h %%PYTHON%%include/rdkit/RDBoost/list_indexing_suite.hpp +%%PYTHON%%include/rdkit/RDBoost/pyint_api.h %%PYTHON%%include/rdkit/RDBoost/python.h %%PYTHON%%include/rdkit/RDBoost/python_streambuf.h include/rdkit/RDGeneral/BadFileException.h @@ -587,19 +604,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolKey/MolKey.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolKey/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/charge.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/errors.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/fragment.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/metal.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/normalize.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/rdMolStandardize.so -%%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/PandasPatcher.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PandasTools.py @@ -636,7 +641,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeBuilder.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeObjects.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/testCombined.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/demoCombined.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/DbMolSupplier.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/MolSupplier.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/__init__.py @@ -702,34 +707,26 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbConnection.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbInfo.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbModule.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbReport.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbResultSet.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbUtils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/StorageUtils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/DistGeom.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/__init__.py +%%PYTHON_SITELIBDIR%%/rdkit/Dbase/StorageUtils.py +%%PYTHON_SITELIBDIR%%/rdkit/Dbase/__init__.py +%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/DistGeom.so +%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ForceField/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ForceField/rdForceField.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Geometry/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Geometry/rdGeometry.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/AnalyzeComposite.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/BuildComposite.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Butina.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/ClusterUtils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/ClusterVis.py -%%LITTLE_ENDIAN%%%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clustering.so +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clustering.so %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clusters.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Murtagh.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Resemblance.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Standardize.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/murtagh_test.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/AdjustComposite.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/BayesComposite.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/Composite.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/CompositeRun.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/DataUtils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/FindQuantBounds.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/MLData.py @@ -739,59 +736,23 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/Transforms.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/cQuantize.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/BuildQuantTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/BuildSigTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/CrossValidate.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/DecTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/Forest.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/ID3.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/PruneTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/QuantTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/SigTree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/Tree.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/TreeUtils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/TreeVis.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/randomtest.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/CompoundDescriptors.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/Descriptors.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/MoleculeDescriptors.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/Parser.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/EnrichPlot.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/GrowComposite.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/BitClusterer.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/BitRank.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/entropy.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/rdInfoTheory.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/CrossValidate.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/DistFunctions.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/KNNClassificationModel.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/KNNModel.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/KNNRegressionModel.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/KNN/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/MLUtils/VoteImg.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/MLUtils/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/MatOps.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/ModelPackage/PackageUtils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/ModelPackage/Packager.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/ModelPackage/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/NaiveBayes/ClassificationModel.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/NaiveBayes/CrossValidate.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/NaiveBayes/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/ActFuncs.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/CrossValidate.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/NetNode.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/Network.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/Trainers.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Neural/architecture.txt %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/SLT/Risk.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/SLT/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Scoring/Scoring.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Scoring/__init__.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/ScreenComposite.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/files.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Numerics/__init__.py @@ -821,8 +782,9 @@ lib/libRDKitga.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/conftest.py +%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/pytest.ini %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/rdBase.so -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/six.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/PDF/__init__.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/PDF/pdfdoc.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/sping/PDF/pdfgen.py @@ -962,7 +924,6 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/chemdraw.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/chemdraw_qax.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/chemutils.py -%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/comhack.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/fileutils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/listutils.py %%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/utils/retest.txt @@ -1015,9 +976,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Contrib/ConformerParser/Wrap/CMakeLists.txt %%DATADIR%%/Contrib/ConformerParser/Wrap/rdConformerParser.cpp %%DATADIR%%/Contrib/ConformerParser/Wrap/testConformerParser.py -%%DATADIR%%/Contrib/ConformerParser/Wrap/test_list.py %%DATADIR%%/Contrib/ConformerParser/test.cpp -%%DATADIR%%/Contrib/ConformerParser/test_list.py %%DATADIR%%/Contrib/Fastcluster/README.md %%DATADIR%%/Contrib/Fastcluster/cdk2.smi %%DATADIR%%/Contrib/Fastcluster/centroid.tsv @@ -1119,7 +1078,6 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Contrib/mmpa/mol_transform.py %%DATADIR%%/Contrib/mmpa/rfrag.py %%DATADIR%%/Contrib/mmpa/search_mmp_db.py -%%DATADIR%%/Contrib/mmpa/test_list.py %%DATADIR%%/Contrib/mmpa/test_rfrag.py %%DATADIR%%/Contrib/pzc/p_con.html %%DATADIR%%/Contrib/pzc/p_con.py @@ -1130,13 +1088,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Data/DTDs/RD_Model.dtd %%DATADIR%%/Data/DTDs/validate.py %%DATADIR%%/Data/Fonts/Amadeus.ttf -%%DATADIR%%/Data/Fonts/ComicNeue-Bold.ttf -%%DATADIR%%/Data/Fonts/ComicNeue-BoldItalic.ttf -%%DATADIR%%/Data/Fonts/ComicNeue-Italic.ttf -%%DATADIR%%/Data/Fonts/ComicNeue-Light.ttf -%%DATADIR%%/Data/Fonts/ComicNeue-LightItalic.ttf %%DATADIR%%/Data/Fonts/ComicNeue-Regular.ttf -%%DATADIR%%/Data/Fonts/OFL.txt %%DATADIR%%/Data/Fonts/Telex-Regular.ttf %%DATADIR%%/Data/Fonts/amadeus_font_license.txt %%DATADIR%%/Data/Fonts/font_dumper.py @@ -1168,7 +1120,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%DATADIR%%/Data/struchk/checkfgs.trn %%PYTHON%%%%DATADIR%%/Projects/DbCLI/CreateDb.py %%PYTHON%%%%DATADIR%%/Projects/DbCLI/SearchDb.py -%%PYTHON%%%%DATADIR%%/Projects/DbCLI/TestDbCLI.py +%%PYTHON%%%%DATADIR%%/Projects/DbCLI/UnitTestDbCLI.py %%PYTHON%%%%DATADIR%%/Projects/DbCLI/moe_like.dsc %%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/README %%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr.2.smi @@ -1176,6 +1128,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%% %%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr.smi %%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/bzr_q1.mol %%PYTHON%%%%DATADIR%%/Projects/DbCLI/testData/pubchem.200.sdf +%%DATADIR%%/Projects/pytest.ini %%DATADIR%%/README %%PYTHON%%%%DATADIR%%/Scripts/FeatFinderCLI.py %%PYTHON%%%%DATADIR%%/Scripts/PythonFormat.py