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science/rdkit: update 2023_09_6 → 2024_03_6
Reported by: portscout
This commit is contained in:
Yuri Victorovich
parent
ffae459173
commit
ba44d373cd
@ -1,10 +1,11 @@
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PORTNAME= rdkit
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DISTVERSIONPREFIX= Release_
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DISTVERSION= 2023_09_6
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DISTVERSION= 2024_03_6
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CATEGORIES= science
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MASTER_SITES= https://fonts.google.com/download?family=Comic%20Neue&dummy=/:font
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DISTFILES= Comic_Neue.zip:font
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DISTFILES= ComicNeue-Regular.ttf:font
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DIST_SUBDIR= ${PORTNAME}-${PORTVERSION}
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EXTRACT_ONLY= ${DISTFILES:C/:.*//:N*.ttf}
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MAINTAINER= yuri@FreeBSD.org
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COMMENT= Collection of cheminformatics and machine-learning software
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@ -25,7 +26,7 @@ LIB_DEPENDS= libboost_system.so:devel/boost-libs \
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libfreetype.so:print/freetype2 \
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libmaeparser.so:science/maeparser
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USES= bison:build cmake compiler:c++11-lang eigen:3 python
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USES= bison:build cmake:testing compiler:c++11-lang eigen:3 python
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USE_GITHUB= yes
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GH_TUPLE= rareylab:RingDecomposerLib:v1.1.3_rdkit:RingDecomposerLib/External/RingFamilies/RingDecomposerLib
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USE_LDCONFIG= yes
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@ -42,6 +43,12 @@ CXXFLAGS+= -D_GNU_SOURCE
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DATADIR= ${PREFIX}/share/RDKit
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DOCSDIR= ${PREFIX}/share/doc/RDKit
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# RDBASE=${STAGEDIR}${PREFIX}
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TEST_ENV= ${MAKE_ENV} \
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RDBASE=${WRKSRC} \
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PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} \
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LD_LIBRARY_PATH=${STAGEDIR}${PREFIX}/lib
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PLIST_SUB= SHLIB_VER=${PORTVERSION}
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OPTIONS_DEFINE= DOCS PGSQL PYTHON
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@ -76,9 +83,11 @@ PLIST_SUB+= LITTLE_ENDIAN="@comment "
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post-extract:
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@${MKDIR} ${WRKSRC}/External/rapidjson-1.1.0
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@cd ${WRKSRC}/External/rapidjson-1.1.0 && ${LN} -s ${LOCALBASE}/include/rapidjson include
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@cd ${WRKSRC}/Data/Fonts && unzip ${DISTDIR}/${DIST_SUBDIR}/Comic_Neue.zip
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@cd ${WRKSRC}/Data/Fonts && ${CP} ${DISTDIR}/${DIST_SUBDIR}/ComicNeue-Regular.ttf .
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post-install-PGSQL-on:
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@${STRIP_CMD} ${STAGEDIR}${PREFIX}/lib/postgresql/rdkit.so
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# many tests fail, see https://github.com/rdkit/rdkit/issues/7779
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.include <bsd.port.mk>
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@ -1,7 +1,7 @@
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TIMESTAMP = 1709878620
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SHA256 (rdkit-2023.09.6/Comic_Neue.zip) = ee69c0c8f7ae7777cea33d9df1437815b0c79b12bd5d9ec7ca2877983bb6b980
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SIZE (rdkit-2023.09.6/Comic_Neue.zip) = 180682
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SHA256 (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = e8f580db8fe14070d009adafb1f0e5b15c12ebe6c1cf4e99085c0615be3996fc
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SIZE (rdkit-2023.09.6/rdkit-rdkit-Release_2023_09_6_GH0.tar.gz) = 80239558
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SHA256 (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715
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SIZE (rdkit-2023.09.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931
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TIMESTAMP = 1725065957
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SHA256 (rdkit-2024.03.6/ComicNeue-Regular.ttf) = 8eaa5a108104e41d3f203af0428f2a368bb7217dce74f5b2afd7c97c38c8ca90
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SIZE (rdkit-2024.03.6/ComicNeue-Regular.ttf) = 21915
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SHA256 (rdkit-2024.03.6/rdkit-rdkit-Release_2024_03_6_GH0.tar.gz) = 5002ff97e59d9c08f4faa1c6a2e276a695f6874dfc93e28cbbd62dab4f0b40d7
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SIZE (rdkit-2024.03.6/rdkit-rdkit-Release_2024_03_6_GH0.tar.gz) = 80462644
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SHA256 (rdkit-2024.03.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 944b5816712a48bbf88aa25d4300ce11871ddf6e971218eac08f90ed2192f715
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SIZE (rdkit-2024.03.6/rareylab-RingDecomposerLib-v1.1.3_rdkit_GH0.tar.gz) = 137931
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@ -1,5 +1,3 @@
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include/rdkit/CIPLabeler/CIPLabeler.h
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include/rdkit/CIPLabeler/TooManyNodesException.h
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include/rdkit/Catalogs/Catalog.h
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include/rdkit/Catalogs/CatalogEntry.h
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include/rdkit/Catalogs/CatalogParams.h
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@ -24,12 +22,19 @@ include/rdkit/DataStructs/base64.h
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include/rdkit/DistGeom/BoundsMatrix.h
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include/rdkit/DistGeom/ChiralSet.h
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include/rdkit/DistGeom/ChiralViolationContrib.h
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include/rdkit/DistGeom/ChiralViolationContribs.h
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include/rdkit/DistGeom/DistGeomUtils.h
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include/rdkit/DistGeom/DistViolationContrib.h
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include/rdkit/DistGeom/DistViolationContribs.h
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include/rdkit/DistGeom/FourthDimContrib.h
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include/rdkit/DistGeom/FourthDimContribs.h
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include/rdkit/DistGeom/TriangleSmooth.h
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include/rdkit/Features/Feature.h
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include/rdkit/ForceField/AngleConstraint.h
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include/rdkit/ForceField/AngleConstraints.h
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include/rdkit/ForceField/Contrib.h
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include/rdkit/ForceField/DistanceConstraint.h
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include/rdkit/ForceField/DistanceConstraints.h
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include/rdkit/ForceField/ForceField.h
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include/rdkit/ForceField/MMFF/AngleBend.h
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include/rdkit/ForceField/MMFF/AngleConstraint.h
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@ -43,17 +48,21 @@ include/rdkit/ForceField/MMFF/PositionConstraint.h
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include/rdkit/ForceField/MMFF/StretchBend.h
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include/rdkit/ForceField/MMFF/TorsionAngle.h
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include/rdkit/ForceField/MMFF/TorsionConstraint.h
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include/rdkit/ForceField/PositionConstraint.h
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include/rdkit/ForceField/TorsionConstraint.h
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include/rdkit/ForceField/UFF/AngleBend.h
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include/rdkit/ForceField/UFF/AngleConstraint.h
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include/rdkit/ForceField/UFF/BondStretch.h
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include/rdkit/ForceField/UFF/Contribs.h
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include/rdkit/ForceField/UFF/DistanceConstraint.h
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include/rdkit/ForceField/UFF/Inversion.h
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include/rdkit/ForceField/UFF/Inversions.h
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include/rdkit/ForceField/UFF/Nonbonded.h
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include/rdkit/ForceField/UFF/Params.h
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include/rdkit/ForceField/UFF/PositionConstraint.h
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include/rdkit/ForceField/UFF/TorsionAngle.h
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include/rdkit/ForceField/UFF/TorsionConstraint.h
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include/rdkit/ForceField/UFF/Utils.h
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include/rdkit/Geometry/Grid3D.h
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include/rdkit/Geometry/GridUtils.h
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include/rdkit/Geometry/Transform.h
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@ -65,8 +74,11 @@ include/rdkit/Geometry/point.h
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include/rdkit/GraphMol/Abbreviations/Abbreviations.h
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include/rdkit/GraphMol/Atom.h
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include/rdkit/GraphMol/AtomIterators.h
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include/rdkit/GraphMol/Atropisomers.h
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include/rdkit/GraphMol/Bond.h
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include/rdkit/GraphMol/BondIterators.h
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include/rdkit/GraphMol/CIPLabeler/CIPLabeler.h
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include/rdkit/GraphMol/CIPLabeler/TooManyNodesException.h
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include/rdkit/GraphMol/Canon.h
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include/rdkit/GraphMol/ChemReactions/Enumerate/CartesianProduct.h
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include/rdkit/GraphMol/ChemReactions/Enumerate/Enumerate.h
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@ -100,6 +112,7 @@ include/rdkit/GraphMol/Descriptors/BCUT.h
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include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h
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include/rdkit/GraphMol/Descriptors/CoulombMat.h
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include/rdkit/GraphMol/Descriptors/Crippen.h
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include/rdkit/GraphMol/Descriptors/DCLV.h
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include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h
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include/rdkit/GraphMol/Descriptors/EEM.h
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include/rdkit/GraphMol/Descriptors/GETAWAY.h
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@ -125,9 +138,11 @@ include/rdkit/GraphMol/FMCS/Graph.h
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include/rdkit/GraphMol/FileParsers/CDXMLParser.h
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include/rdkit/GraphMol/FileParsers/FileParserUtils.h
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include/rdkit/GraphMol/FileParsers/FileParsers.h
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include/rdkit/GraphMol/FileParsers/FileWriters.h
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include/rdkit/GraphMol/FileParsers/GeneralFileReader.h
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include/rdkit/GraphMol/FileParsers/MolFileStereochem.h
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include/rdkit/GraphMol/FileParsers/MolSupplier.h
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include/rdkit/GraphMol/FileParsers/MolSupplier.v1API.h
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include/rdkit/GraphMol/FileParsers/MolWriters.h
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include/rdkit/GraphMol/FileParsers/MultithreadedMolSupplier.h
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include/rdkit/GraphMol/FileParsers/MultithreadedSDMolSupplier.h
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@ -151,6 +166,7 @@ include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h
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include/rdkit/GraphMol/Fingerprints/MorganGenerator.h
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include/rdkit/GraphMol/Fingerprints/RDKitFPGenerator.h
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include/rdkit/GraphMol/Fingerprints/TopologicalTorsionGenerator.h
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include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleContribs.h
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include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h
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include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h
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include/rdkit/GraphMol/ForceFieldHelpers/FFConvenience.h
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@ -169,7 +185,7 @@ include/rdkit/GraphMol/GeneralizedSubstruct/XQMol.h
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include/rdkit/GraphMol/GenericGroups/GenericGroups.h
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include/rdkit/GraphMol/GraphMol.h
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include/rdkit/GraphMol/MMPA/MMPA.h
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include/rdkit/GraphMol/MarvinParser/MarvinParser.h
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include/rdkit/GraphMol/MarvinParse/MarvinParser.h
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include/rdkit/GraphMol/MolAlign/AlignMolecules.h
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include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h
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include/rdkit/GraphMol/MolBundle.h
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@ -287,6 +303,7 @@ include/rdkit/Query/XOrQuery.h
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%%PYTHON%%include/rdkit/RDBoost/Wrap.h
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%%PYTHON%%include/rdkit/RDBoost/boost_numpy.h
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%%PYTHON%%include/rdkit/RDBoost/list_indexing_suite.hpp
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%%PYTHON%%include/rdkit/RDBoost/pyint_api.h
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%%PYTHON%%include/rdkit/RDBoost/python.h
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%%PYTHON%%include/rdkit/RDBoost/python_streambuf.h
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include/rdkit/RDGeneral/BadFileException.h
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@ -587,19 +604,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolKey/MolKey.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolKey/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/charge.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/errors.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/fragment.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/metal.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/normalize.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/rdMolStandardize.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/resonance.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/standardize.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/tautomer.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/test_standardizer.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/utils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/validate.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolStandardize/validations.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/MolSurf.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PandasPatcher.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/PandasTools.py
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@ -636,7 +641,7 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeBuilder.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/SubshapeObjects.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/testCombined.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Subshape/demoCombined.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/DbMolSupplier.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/MolSupplier.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Chem/Suppliers/__init__.py
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@ -702,34 +707,26 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbConnection.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbInfo.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbModule.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbReport.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbResultSet.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/DbUtils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/StorageUtils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Dbase/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/DistGeom.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/__init__.py
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%%PYTHON_SITELIBDIR%%/rdkit/Dbase/StorageUtils.py
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%%PYTHON_SITELIBDIR%%/rdkit/Dbase/__init__.py
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%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/DistGeom.so
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%%PYTHON_SITELIBDIR%%/rdkit/DistanceGeometry/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ForceField/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ForceField/rdForceField.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Geometry/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/Geometry/rdGeometry.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/AnalyzeComposite.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/BuildComposite.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Butina.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/ClusterUtils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/ClusterVis.py
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%%LITTLE_ENDIAN%%%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clustering.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clustering.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Clusters.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Murtagh.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Resemblance.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/Standardize.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Cluster/murtagh_test.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/AdjustComposite.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/BayesComposite.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/Composite.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Composite/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/CompositeRun.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/DataUtils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/FindQuantBounds.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/MLData.py
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@ -739,59 +736,23 @@ lib/libRDKitga.so.1.%%SHLIB_VER%%
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/Transforms.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Data/cQuantize.so
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/BuildQuantTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/BuildSigTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/CrossValidate.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/DecTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/Forest.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/ID3.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/PruneTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/QuantTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/SigTree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/Tree.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/TreeUtils.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/TreeVis.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/__init__.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/DecTree/randomtest.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/CompoundDescriptors.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/Descriptors.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/MoleculeDescriptors.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/Parser.py
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/Descriptors/__init__.py
|
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/EnrichPlot.py
|
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/GrowComposite.py
|
||||
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/BitClusterer.py
|
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%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/BitRank.py
|
||||
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/__init__.py
|
||||
%%PYTHON%%%%PYTHON_SITELIBDIR%%/rdkit/ML/InfoTheory/entropy.py
|
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%%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
|
||||
|
||||
Loading…
Reference in New Issue
Block a user