From a067889d03aa690c998315b3eae37edaed0a3216 Mon Sep 17 00:00:00 2001 From: Yuri Victorovich Date: Thu, 22 Mar 2018 08:23:57 +0000 Subject: New port: science/rdkit: Collection of cheminformatics and machine-learning software --- science/Makefile | 1 + science/rdkit/Makefile | 35 +++ science/rdkit/distinfo | 3 + science/rdkit/files/patch-CMakeLists.txt | 11 + science/rdkit/pkg-descr | 21 ++ science/rdkit/pkg-plist | 516 +++++++++++++++++++++++++++++++ 6 files changed, 587 insertions(+) create mode 100644 science/rdkit/Makefile create mode 100644 science/rdkit/distinfo create mode 100644 science/rdkit/files/patch-CMakeLists.txt create mode 100644 science/rdkit/pkg-descr create mode 100644 science/rdkit/pkg-plist diff --git a/science/Makefile b/science/Makefile index 40710b57c7ec..1a7af85a4b71 100644 --- a/science/Makefile +++ b/science/Makefile @@ -189,6 +189,7 @@ SUBDIR += pynn SUBDIR += qcl SUBDIR += qtresistors + SUBDIR += rdkit SUBDIR += rubygem-ai4r SUBDIR += rubygem-cdo SUBDIR += rubygem-ruby-dcl diff --git a/science/rdkit/Makefile b/science/rdkit/Makefile new file mode 100644 index 000000000000..4cadb295d059 --- /dev/null +++ b/science/rdkit/Makefile @@ -0,0 +1,35 @@ +# $FreeBSD$ + +PORTNAME= rdkit +DISTVERSIONPREFIX= Release_ +DISTVERSION= 2017_09_3 +CATEGORIES= science +PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX} + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Collection of cheminformatics and machine-learning software + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/license.txt + +BUILD_DEPENDS= flex:textproc/flex +LIB_DEPENDS= libboost_system.so:devel/boost-libs + +USES= bison:build cmake:outsource eigen:3 +USE_GITHUB= yes +USE_LDCONFIG= yes + +CMAKE_OFF= RDK_BUILD_PYTHON_WRAPPERS RDK_INSTALL_INTREE RDK_USE_FLEXBISON \ + RDK_INSTALL_STATIC_LIBS RDK_SWIG_STATIC RDK_PGSQL_STATIC +CMAKE_ARGS= -DFREEBSD_DOCSDIR:PATH=${DOCSDIR} + +DATADIR= ${PREFIX}/share/RDKit +DOCSDIR= ${PREFIX}/share/doc/RDKit + +OPTIONS_DEFINE= DOCS + +PORTDOCS= * + +PLIST_SUB= SHLIB_VER=${PORTVERSION} + +.include diff --git a/science/rdkit/distinfo b/science/rdkit/distinfo new file mode 100644 index 000000000000..8b3ff4a15ded --- /dev/null +++ b/science/rdkit/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1521697971 +SHA256 (rdkit-rdkit-Release_2017_09_3_GH0.tar.gz) = 6a4d9e9eb0ca06cbcdc20505f0c6ea0b1167b4dcdf7d1185871ba16ce701a5f4 +SIZE (rdkit-rdkit-Release_2017_09_3_GH0.tar.gz) = 29567648 diff --git a/science/rdkit/files/patch-CMakeLists.txt b/science/rdkit/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..f8281f7a554f --- /dev/null +++ b/science/rdkit/files/patch-CMakeLists.txt @@ -0,0 +1,11 @@ +--- CMakeLists.txt.orig 2018-03-22 06:56:06 UTC ++++ CMakeLists.txt +@@ -338,7 +338,7 @@ if(NOT RDK_INSTALL_INTREE) + PATTERN ".svn" EXCLUDE + ) + install(DIRECTORY Docs DESTINATION +- ${RDKit_ShareDir} ++ ${FREEBSD_DOCSDIR} + COMPONENT docs + PATTERN ".svn" EXCLUDE + PATTERN "_build" EXCLUDE diff --git a/science/rdkit/pkg-descr b/science/rdkit/pkg-descr new file mode 100644 index 000000000000..0996cc1cb0f7 --- /dev/null +++ b/science/rdkit/pkg-descr @@ -0,0 +1,21 @@ +Open source toolkit for cheminformatics. + +Features: +* Input/Output: SMILES/SMARTS, SDF, TDT, SLN 1, Corina mol2 1, PDB, + sequence notation, FASTA (peptides only), HELM (peptides only) +* Substructure searching +* Canonical SMILES +* Chirality support (i.e. R/S or E/Z labeling) +* Chemical transformations (e.g. remove matching substructures) +* Chemical reactions +* Molecular serialization (e.g. mol <-> text) +* 2D depiction, including constrained depiction +* Fingerprinting: Daylight-like, atom pairs, topological torsions, + Morgan algorithm, "MACCS keys", extended reduced graphs, etc. +* Similarity/diversity picking +* Gasteiger-Marsili charges +* Bemis and Murcko scaffold determination +* Salt stripping +* Functional-group filters + +WWW: http://www.rdkit.org/ diff --git a/science/rdkit/pkg-plist b/science/rdkit/pkg-plist new file mode 100644 index 000000000000..97f3a8b271cc --- /dev/null +++ b/science/rdkit/pkg-plist @@ -0,0 +1,516 @@ +include/rdkit/Catalogs/Catalog.h +include/rdkit/Catalogs/CatalogEntry.h +include/rdkit/Catalogs/CatalogParams.h +include/rdkit/ChemicalFeatures/ChemicalFeature.h +include/rdkit/ChemicalFeatures/FreeChemicalFeature.h +include/rdkit/DataManip/MetricMatrixCalc/MetricFuncs.h +include/rdkit/DataManip/MetricMatrixCalc/MetricMatrixCalc.h +include/rdkit/DataStructs/BitOps.h +include/rdkit/DataStructs/BitVect.h +include/rdkit/DataStructs/BitVectUtils.h +include/rdkit/DataStructs/BitVects.h +include/rdkit/DataStructs/DatastructsException.h +include/rdkit/DataStructs/DiscreteDistMat.h +include/rdkit/DataStructs/DiscreteValueVect.h +include/rdkit/DataStructs/ExplicitBitVect.h +include/rdkit/DataStructs/FPBReader.h +include/rdkit/DataStructs/MultiFPBReader.h +include/rdkit/DataStructs/SparseBitVect.h +include/rdkit/DataStructs/SparseIntVect.h +include/rdkit/DataStructs/base64.h +include/rdkit/DistGeom/BoundsMatrix.h +include/rdkit/DistGeom/ChiralSet.h +include/rdkit/DistGeom/ChiralViolationContrib.h +include/rdkit/DistGeom/DistGeomUtils.h +include/rdkit/DistGeom/DistViolationContrib.h +include/rdkit/DistGeom/FourthDimContrib.h +include/rdkit/DistGeom/TriangleSmooth.h +include/rdkit/Features/Feature.h +include/rdkit/ForceField/Contrib.h +include/rdkit/ForceField/ForceField.h +include/rdkit/ForceField/MMFF/AngleBend.h +include/rdkit/ForceField/MMFF/AngleConstraint.h +include/rdkit/ForceField/MMFF/BondStretch.h +include/rdkit/ForceField/MMFF/Contribs.h +include/rdkit/ForceField/MMFF/DistanceConstraint.h +include/rdkit/ForceField/MMFF/Nonbonded.h +include/rdkit/ForceField/MMFF/OopBend.h +include/rdkit/ForceField/MMFF/Params.h +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/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/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/Geometry/Grid3D.h +include/rdkit/Geometry/GridUtils.h +include/rdkit/Geometry/Transform.h +include/rdkit/Geometry/Transform2D.h +include/rdkit/Geometry/Transform3D.h +include/rdkit/Geometry/UniformGrid3D.h +include/rdkit/Geometry/Utils.h +include/rdkit/Geometry/point.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/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 +include/rdkit/GraphMol/ChemReactions/ReactionPickler.h +include/rdkit/GraphMol/ChemReactions/ReactionRunner.h +include/rdkit/GraphMol/ChemReactions/ReactionUtils.h +include/rdkit/GraphMol/ChemReactions/SanitizeRxn.h +include/rdkit/GraphMol/ChemTransforms/ChemTransforms.h +include/rdkit/GraphMol/ChemTransforms/MolFragmenter.h +include/rdkit/GraphMol/Chirality.h +include/rdkit/GraphMol/Conformer.h +include/rdkit/GraphMol/Depictor/DepictUtils.h +include/rdkit/GraphMol/Depictor/EmbeddedFrag.h +include/rdkit/GraphMol/Depictor/RDDepictor.h +include/rdkit/GraphMol/Descriptors/AUTOCORR2D.h +include/rdkit/GraphMol/Descriptors/AUTOCORR3D.h +include/rdkit/GraphMol/Descriptors/ConnectivityDescriptors.h +include/rdkit/GraphMol/Descriptors/Crippen.h +include/rdkit/GraphMol/Descriptors/Data3Ddescriptors.h +include/rdkit/GraphMol/Descriptors/GETAWAY.h +include/rdkit/GraphMol/Descriptors/Lipinski.h +include/rdkit/GraphMol/Descriptors/MORSE.h +include/rdkit/GraphMol/Descriptors/MQN.h +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/PBF.h +include/rdkit/GraphMol/Descriptors/PMI.h +include/rdkit/GraphMol/Descriptors/Property.h +include/rdkit/GraphMol/Descriptors/RDF.h +include/rdkit/GraphMol/Descriptors/RegisterDescriptor.h +include/rdkit/GraphMol/Descriptors/USRDescriptor.h +include/rdkit/GraphMol/Descriptors/WHIM.h +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/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/MolFileStereochem.h +include/rdkit/GraphMol/FileParsers/MolSupplier.h +include/rdkit/GraphMol/FileParsers/MolWriters.h +include/rdkit/GraphMol/FileParsers/SequenceParsers.h +include/rdkit/GraphMol/FileParsers/SequenceWriters.h +include/rdkit/GraphMol/FilterCatalog/FilterCatalog.h +include/rdkit/GraphMol/FilterCatalog/FilterCatalogEntry.h +include/rdkit/GraphMol/FilterCatalog/FilterMatcherBase.h +include/rdkit/GraphMol/FilterCatalog/FilterMatchers.h +include/rdkit/GraphMol/FilterCatalog/FunctionalGroupHierarchy.h +include/rdkit/GraphMol/Fingerprints/AtomPairs.h +include/rdkit/GraphMol/Fingerprints/Fingerprints.h +include/rdkit/GraphMol/Fingerprints/MACCS.h +include/rdkit/GraphMol/Fingerprints/MorganFingerprints.h +include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionAngleM6.h +include/rdkit/GraphMol/ForceFieldHelpers/CrystalFF/TorsionPreferences.h +include/rdkit/GraphMol/ForceFieldHelpers/MMFF/AtomTyper.h +include/rdkit/GraphMol/ForceFieldHelpers/MMFF/Builder.h +include/rdkit/GraphMol/ForceFieldHelpers/MMFF/MMFF.h +include/rdkit/GraphMol/ForceFieldHelpers/UFF/AtomTyper.h +include/rdkit/GraphMol/ForceFieldHelpers/UFF/Builder.h +include/rdkit/GraphMol/ForceFieldHelpers/UFF/UFF.h +include/rdkit/GraphMol/FragCatalog/FragCatGenerator.h +include/rdkit/GraphMol/FragCatalog/FragCatParams.h +include/rdkit/GraphMol/FragCatalog/FragCatalogEntry.h +include/rdkit/GraphMol/FragCatalog/FragCatalogUtils.h +include/rdkit/GraphMol/FragCatalog/FragFPGenerator.h +include/rdkit/GraphMol/GraphMol.h +include/rdkit/GraphMol/MMPA/MMPA.h +include/rdkit/GraphMol/MolAlign/AlignMolecules.h +include/rdkit/GraphMol/MolAlign/O3AAlignMolecules.h +include/rdkit/GraphMol/MolBundle.h +include/rdkit/GraphMol/MolCatalog/MolCatalog.h +include/rdkit/GraphMol/MolCatalog/MolCatalogEntry.h +include/rdkit/GraphMol/MolCatalog/MolCatalogParams.h +include/rdkit/GraphMol/MolChemicalFeatures/FeatureParser.h +include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeature.h +include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureDef.h +include/rdkit/GraphMol/MolChemicalFeatures/MolChemicalFeatureFactory.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2D.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2DDetails.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2DSVG.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2DUtils.h +include/rdkit/GraphMol/MolDraw2D/MolDraw2Dwx.h +include/rdkit/GraphMol/MolDrawing/DrawingToCairo.h +include/rdkit/GraphMol/MolDrawing/DrawingToSVG.h +include/rdkit/GraphMol/MolDrawing/MolDrawing.h +include/rdkit/GraphMol/MolHash/MolHash.h +include/rdkit/GraphMol/MolOps.h +include/rdkit/GraphMol/MolPickler.h +include/rdkit/GraphMol/MolTransforms/MolTransforms.h +include/rdkit/GraphMol/MonomerInfo.h +include/rdkit/GraphMol/PartialCharges/GasteigerCharges.h +include/rdkit/GraphMol/PartialCharges/GasteigerParams.h +include/rdkit/GraphMol/PeriodicTable.h +include/rdkit/GraphMol/QueryAtom.h +include/rdkit/GraphMol/QueryBond.h +include/rdkit/GraphMol/QueryOps.h +include/rdkit/GraphMol/RDKitBase.h +include/rdkit/GraphMol/RDKitQueries.h +include/rdkit/GraphMol/RGroupDecomposition/RGroupDecomp.h +include/rdkit/GraphMol/ROMol.h +include/rdkit/GraphMol/RWMol.h +include/rdkit/GraphMol/ReducedGraphs/ReducedGraphs.h +include/rdkit/GraphMol/Resonance.h +include/rdkit/GraphMol/RingInfo.h +include/rdkit/GraphMol/Rings.h +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/ShapeHelpers/ShapeEncoder.h +include/rdkit/GraphMol/ShapeHelpers/ShapeUtils.h +include/rdkit/GraphMol/SmilesParse/SmartsWrite.h +include/rdkit/GraphMol/SmilesParse/SmilesParse.h +include/rdkit/GraphMol/SmilesParse/SmilesParseOps.h +include/rdkit/GraphMol/SmilesParse/SmilesWrite.h +include/rdkit/GraphMol/SmilesParse/primes.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/Substruct/SubstructMatch.h +include/rdkit/GraphMol/Substruct/SubstructUtils.h +include/rdkit/GraphMol/SubstructLibrary/SubstructLibrary.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/EigenSolvers/PowerEigenSolver.h +include/rdkit/Numerics/Matrix.h +include/rdkit/Numerics/Optimizer/BFGSOpt.h +include/rdkit/Numerics/SquareMatrix.h +include/rdkit/Numerics/SymmMatrix.h +include/rdkit/Numerics/Vector.h +include/rdkit/Query/AndQuery.h +include/rdkit/Query/EqualityQuery.h +include/rdkit/Query/GreaterEqualQuery.h +include/rdkit/Query/GreaterQuery.h +include/rdkit/Query/LessEqualQuery.h +include/rdkit/Query/LessQuery.h +include/rdkit/Query/OrQuery.h +include/rdkit/Query/Query.h +include/rdkit/Query/QueryObjects.h +include/rdkit/Query/RangeQuery.h +include/rdkit/Query/SetQuery.h +include/rdkit/Query/XOrQuery.h +include/rdkit/RDGeneral/BadFileException.h +include/rdkit/RDGeneral/BoostEndInclude.h +include/rdkit/RDGeneral/BoostStartInclude.h +include/rdkit/RDGeneral/Dict.h +include/rdkit/RDGeneral/Exceptions.h +include/rdkit/RDGeneral/FileParseException.h +include/rdkit/RDGeneral/Invariant.h +include/rdkit/RDGeneral/LocaleSwitcher.h +include/rdkit/RDGeneral/RDAny.h +include/rdkit/RDGeneral/RDLog.h +include/rdkit/RDGeneral/RDProps.h +include/rdkit/RDGeneral/RDThreads.h +include/rdkit/RDGeneral/RDValue-doublemagic.h +include/rdkit/RDGeneral/RDValue-taggedunion.h +include/rdkit/RDGeneral/RDValue.h +include/rdkit/RDGeneral/Ranking.h +include/rdkit/RDGeneral/StreamOps.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/types.h +include/rdkit/RDGeneral/utils.h +include/rdkit/RDGeneral/versions.h +include/rdkit/SimDivPickers/DistPicker.h +include/rdkit/SimDivPickers/HierarchicalClusterPicker.h +include/rdkit/SimDivPickers/MaxMinPicker.h +lib/libRDKitAlignment.so +lib/libRDKitAlignment.so.1 +lib/libRDKitAlignment.so.1.%%SHLIB_VER%% +lib/libRDKitCatalogs.so +lib/libRDKitCatalogs.so.1 +lib/libRDKitCatalogs.so.1.%%SHLIB_VER%% +lib/libRDKitChemReactions.so +lib/libRDKitChemReactions.so.1 +lib/libRDKitChemReactions.so.1.%%SHLIB_VER%% +lib/libRDKitChemTransforms.so +lib/libRDKitChemTransforms.so.1 +lib/libRDKitChemTransforms.so.1.%%SHLIB_VER%% +lib/libRDKitChemicalFeatures.so +lib/libRDKitChemicalFeatures.so.1 +lib/libRDKitChemicalFeatures.so.1.%%SHLIB_VER%% +lib/libRDKitDataStructs.so +lib/libRDKitDataStructs.so.1 +lib/libRDKitDataStructs.so.1.%%SHLIB_VER%% +lib/libRDKitDepictor.so +lib/libRDKitDepictor.so.1 +lib/libRDKitDepictor.so.1.%%SHLIB_VER%% +lib/libRDKitDescriptors.so +lib/libRDKitDescriptors.so.1 +lib/libRDKitDescriptors.so.1.%%SHLIB_VER%% +lib/libRDKitDistGeomHelpers.so +lib/libRDKitDistGeomHelpers.so.1 +lib/libRDKitDistGeomHelpers.so.1.%%SHLIB_VER%% +lib/libRDKitDistGeometry.so +lib/libRDKitDistGeometry.so.1 +lib/libRDKitDistGeometry.so.1.%%SHLIB_VER%% +lib/libRDKitEigenSolvers.so +lib/libRDKitEigenSolvers.so.1 +lib/libRDKitEigenSolvers.so.1.%%SHLIB_VER%% +lib/libRDKitFMCS.so +lib/libRDKitFMCS.so.1 +lib/libRDKitFMCS.so.1.%%SHLIB_VER%% +lib/libRDKitFileParsers.so +lib/libRDKitFileParsers.so.1 +lib/libRDKitFileParsers.so.1.%%SHLIB_VER%% +lib/libRDKitFilterCatalog.so +lib/libRDKitFilterCatalog.so.1 +lib/libRDKitFilterCatalog.so.1.%%SHLIB_VER%% +lib/libRDKitFingerprints.so +lib/libRDKitFingerprints.so.1 +lib/libRDKitFingerprints.so.1.%%SHLIB_VER%% +lib/libRDKitForceField.so +lib/libRDKitForceField.so.1 +lib/libRDKitForceField.so.1.%%SHLIB_VER%% +lib/libRDKitForceFieldHelpers.so +lib/libRDKitForceFieldHelpers.so.1 +lib/libRDKitForceFieldHelpers.so.1.%%SHLIB_VER%% +lib/libRDKitFragCatalog.so +lib/libRDKitFragCatalog.so.1 +lib/libRDKitFragCatalog.so.1.%%SHLIB_VER%% +lib/libRDKitGraphMol.so +lib/libRDKitGraphMol.so.1 +lib/libRDKitGraphMol.so.1.%%SHLIB_VER%% +lib/libRDKitInfoTheory.so +lib/libRDKitInfoTheory.so.1 +lib/libRDKitInfoTheory.so.1.%%SHLIB_VER%% +lib/libRDKitMMPA.so +lib/libRDKitMMPA.so.1 +lib/libRDKitMMPA.so.1.%%SHLIB_VER%% +lib/libRDKitMolAlign.so +lib/libRDKitMolAlign.so.1 +lib/libRDKitMolAlign.so.1.%%SHLIB_VER%% +lib/libRDKitMolCatalog.so +lib/libRDKitMolCatalog.so.1 +lib/libRDKitMolCatalog.so.1.%%SHLIB_VER%% +lib/libRDKitMolChemicalFeatures.so +lib/libRDKitMolChemicalFeatures.so.1 +lib/libRDKitMolChemicalFeatures.so.1.%%SHLIB_VER%% +lib/libRDKitMolDraw2D.so +lib/libRDKitMolDraw2D.so.1 +lib/libRDKitMolDraw2D.so.1.%%SHLIB_VER%% +lib/libRDKitMolHash.so +lib/libRDKitMolHash.so.1 +lib/libRDKitMolHash.so.1.%%SHLIB_VER%% +lib/libRDKitMolTransforms.so +lib/libRDKitMolTransforms.so.1 +lib/libRDKitMolTransforms.so.1.%%SHLIB_VER%% +lib/libRDKitOptimizer.so +lib/libRDKitOptimizer.so.1 +lib/libRDKitOptimizer.so.1.%%SHLIB_VER%% +lib/libRDKitPartialCharges.so +lib/libRDKitPartialCharges.so.1 +lib/libRDKitPartialCharges.so.1.%%SHLIB_VER%% +lib/libRDKitRDGeneral.so +lib/libRDKitRDGeneral.so.1 +lib/libRDKitRDGeneral.so.1.%%SHLIB_VER%% +lib/libRDKitRDGeometryLib.so +lib/libRDKitRDGeometryLib.so.1 +lib/libRDKitRDGeometryLib.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/libRDKitSLNParse.so +lib/libRDKitSLNParse.so.1 +lib/libRDKitSLNParse.so.1.%%SHLIB_VER%% +lib/libRDKitShapeHelpers.so +lib/libRDKitShapeHelpers.so.1 +lib/libRDKitShapeHelpers.so.1.%%SHLIB_VER%% +lib/libRDKitSimDivPickers.so +lib/libRDKitSimDivPickers.so.1 +lib/libRDKitSimDivPickers.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%% +lib/libRDKitSubstructLibrary.so +lib/libRDKitSubstructLibrary.so.1 +lib/libRDKitSubstructLibrary.so.1.%%SHLIB_VER%% +lib/libRDKitSubstructMatch.so +lib/libRDKitSubstructMatch.so.1 +lib/libRDKitSubstructMatch.so.1.%%SHLIB_VER%% +lib/libRDKitTrajectory.so +lib/libRDKitTrajectory.so.1 +lib/libRDKitTrajectory.so.1.%%SHLIB_VER%% +lib/libRDKithc.so +lib/libRDKithc.so.1 +lib/libRDKithc.so.1.%%SHLIB_VER%% +lib/rdkit-config-version.cmake +lib/rdkit-config.cmake +lib/rdkit-targets-%%CMAKE_BUILD_TYPE%%.cmake +lib/rdkit-targets.cmake +%%DATADIR%%/Contrib/AtomAtomSimilarity/AtomAtomPathSimilarity.py +%%DATADIR%%/Contrib/CMakeLists.txt +%%DATADIR%%/Contrib/ConformerParser/CMakeLists.txt +%%DATADIR%%/Contrib/ConformerParser/ConformerParser.cpp +%%DATADIR%%/Contrib/ConformerParser/ConformerParser.h +%%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/Glare/README.txt +%%DATADIR%%/Contrib/Glare/glare.py +%%DATADIR%%/Contrib/LEF/AddLabels.py +%%DATADIR%%/Contrib/LEF/ClusterFps.py +%%DATADIR%%/Contrib/LEF/CreateFps.py +%%DATADIR%%/Contrib/LEF/DistancePlot.py +%%DATADIR%%/Contrib/LEF/DistancePredict.py +%%DATADIR%%/Contrib/LEF/README.txt +%%DATADIR%%/Contrib/M_Kossner/BaseFeatures_DIP2_NoMicrospecies.fdef +%%DATADIR%%/Contrib/M_Kossner/Frames.py +%%DATADIR%%/Contrib/M_Kossner/README +%%DATADIR%%/Contrib/NP_Score/README +%%DATADIR%%/Contrib/NP_Score/npscorer.py +%%DATADIR%%/Contrib/NP_Score/publicnp.model.gz +%%DATADIR%%/Contrib/PBF/Makefile +%%DATADIR%%/Contrib/PBF/PBFRDKit.cpp +%%DATADIR%%/Contrib/PBF/PBFRDKit.h +%%DATADIR%%/Contrib/PBF/README +%%DATADIR%%/Contrib/PBF/demo.cpp +%%DATADIR%%/Contrib/PBF/pbf.py +%%DATADIR%%/Contrib/PBF/testData/egfr.out +%%DATADIR%%/Contrib/PBF/testData/egfr.sdf +%%DATADIR%%/Contrib/RxnRoleAssignment/README.txt +%%DATADIR%%/Contrib/RxnRoleAssignment/__init__.py +%%DATADIR%%/Contrib/RxnRoleAssignment/identifyReactants.py +%%DATADIR%%/Contrib/RxnRoleAssignment/utils.py +%%DATADIR%%/Contrib/SA_Score/README +%%DATADIR%%/Contrib/SA_Score/UnitTestSAScore.py +%%DATADIR%%/Contrib/SA_Score/data/zim.100.txt +%%DATADIR%%/Contrib/SA_Score/fpscores.pkl.gz +%%DATADIR%%/Contrib/SA_Score/sascorer.py +%%DATADIR%%/Contrib/fraggle/atomcontrib.py +%%DATADIR%%/Contrib/fraggle/cxn_tversky.py +%%DATADIR%%/Contrib/fraggle/data/ChEMBL_11265_actives.smi +%%DATADIR%%/Contrib/fraggle/data/final_fraggle_results.csv +%%DATADIR%%/Contrib/fraggle/data/fragmentation_tversky_out +%%DATADIR%%/Contrib/fraggle/data/query.smi +%%DATADIR%%/Contrib/fraggle/data/query_fragmentation.csv +%%DATADIR%%/Contrib/fraggle/fraggle.py +%%DATADIR%%/Contrib/fraggle/rdkit_tversky.py +%%DATADIR%%/Contrib/fraggle/readme.txt +%%DATADIR%%/Contrib/mmpa/README.txt +%%DATADIR%%/Contrib/mmpa/cansmirk.py +%%DATADIR%%/Contrib/mmpa/create_mmp_db.py +%%DATADIR%%/Contrib/mmpa/data/sample.smi +%%DATADIR%%/Contrib/mmpa/data/sample_cansmirks.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_input_smi.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_input_subs.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_input_subs_smarts.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_input_trans.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_input_trans_smarts.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_search_smi_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_search_subs_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_search_subs_smart_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_search_trans_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_db_search_trans_smarts_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_fragmented.txt +%%DATADIR%%/Contrib/mmpa/data/sample_mmps_default.csv +%%DATADIR%%/Contrib/mmpa/data/sample_mmps_maxheavy.csv +%%DATADIR%%/Contrib/mmpa/data/sample_mmps_maxratio.csv +%%DATADIR%%/Contrib/mmpa/data/sample_mmps_sym.csv +%%DATADIR%%/Contrib/mmpa/data/sample_mmps_sym_maxheavy.csv +%%DATADIR%%/Contrib/mmpa/data/sample_mol_trans_output.txt +%%DATADIR%%/Contrib/mmpa/data/sample_smiles_mol_trans.smi +%%DATADIR%%/Contrib/mmpa/data/sample_smirks.txt +%%DATADIR%%/Contrib/mmpa/data/sample_smirks_mol_trans.txt +%%DATADIR%%/Contrib/mmpa/data/sample_transfroms.txt +%%DATADIR%%/Contrib/mmpa/data/simple.smi +%%DATADIR%%/Contrib/mmpa/indexing.py +%%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 +%%DATADIR%%/Contrib/pzc/readme.md +%%DATADIR%%/Data/BaseFeatures.fdef +%%DATADIR%%/Data/Crippen.txt +%%DATADIR%%/Data/DTDs/RD_Dataset.dtd +%%DATADIR%%/Data/DTDs/RD_Model.dtd +%%DATADIR%%/Data/DTDs/validate.py +%%DATADIR%%/Data/FragmentDescriptors.csv +%%DATADIR%%/Data/FunctionalGroups.txt +%%DATADIR%%/Data/Functional_Group_Hierarchy.txt +%%DATADIR%%/Data/NCI/first_200.props.sdf +%%DATADIR%%/Data/NCI/first_200.tpsa.csv +%%DATADIR%%/Data/NCI/first_5K.smi +%%DATADIR%%/Data/NCI/first_5k.tpsa.csv +%%DATADIR%%/Data/Pains/README.md +%%DATADIR%%/Data/Pains/test_data/run_tests.py +%%DATADIR%%/Data/Pains/test_data/test_set3.txt +%%DATADIR%%/Data/Pains/test_data/wehi_mols.csv +%%DATADIR%%/Data/Pains/wehi_pains.csv +%%DATADIR%%/Data/RDData.sqlt +%%DATADIR%%/Data/RDTests.sqlt +%%DATADIR%%/Data/Salts.txt +%%DATADIR%%/Data/SmartsLib/RLewis_smarts.txt +%%DATADIR%%/Data/SmartsLib/patty_rules.txt +%%DATADIR%%/Data/SmartsLib/tests/bench2.py +%%DATADIR%%/Data/SmartsLib/tests/fps.1000.counts.pkl.gz +%%DATADIR%%/Data/SmartsLib/tests/mols.1000.pkl.gz +%%DATADIR%%/Data/rddata.sql +%%DATADIR%%/Data/struchk/checkfgs.chk +%%DATADIR%%/Data/struchk/checkfgs.opt +%%DATADIR%%/Data/struchk/checkfgs.trn +%%DATADIR%%/README +%%DATADIR%%/license.txt -- cgit