mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
5cf8a6a9b7
* expose addRing to python * backup commit * basics of atom and bond loading * basics of atom and bond loading * do bond stereo too * Loads of cleanups Read conformers and molecule properties Better tests update one of the test values so that we aren't always testing ccw * enable auto-download of rapidjson distrib * reader now mostly done (still missing atomic/bond properties) * a bit of optimization * a bit of cleanup * a bit more optimization * backup * test zero-order bonds * prep work for writer (not done) * add isotope support * backup * getting there with the writing * progress on writing; still need to do the RDKit part though * can now roundtrip, including chirality. double bond stereo needs to wait for backend fixes * add a timing test for benchmarking * add a timing test for benchmarking * add another template * add parse params; optionally set bond types to aromatic; add python wrapper * disable benchmark run by default * write conformers * refactoring * docs * port to commonchem * switch representation * start reading and writing properties * fix a memory problem * set a common_property for gasteiger charges * parse partial charges * add partial charge writing * reformatting * add support for disabling parts of the parsing * remove the "name" property from files * editing * more post-review changes * make the molinterchange build optional * make them really optional
137 lines
4.5 KiB
CMake
137 lines
4.5 KiB
CMake
rdkit_library(GraphMol
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Atom.cpp QueryAtom.cpp QueryBond.cpp Bond.cpp
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MolOps.cpp FindRings.cpp ROMol.cpp RWMol.cpp PeriodicTable.cpp
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atomic_data.cpp QueryOps.cpp MolPickler.cpp Canon.cpp
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AtomIterators.cpp BondIterators.cpp Aromaticity.cpp Kekulize.cpp
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MolDiscriminators.cpp ConjugHybrid.cpp AddHs.cpp
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Matrices.cpp Chirality.cpp RingInfo.cpp Conformer.cpp
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Renumber.cpp AdjustQuery.cpp Resonance.cpp
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new_canon.cpp
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SHARED
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LINK_LIBRARIES RDGeometryLib RDGeneral
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${RDKit_THREAD_LIBS})
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target_link_libraries(GraphMol PUBLIC ${RDKit_THREAD_LIBS})
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rdkit_headers(Atom.h
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atomic_data.h
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AtomIterators.h
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Bond.h
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BondIterators.h
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Canon.h
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Chirality.h
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Conformer.h
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details.h
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GraphMol.h
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MolOps.h
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MolPickler.h
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PeriodicTable.h
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QueryAtom.h
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QueryBond.h
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QueryOps.h
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RDKitBase.h
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RDKitQueries.h
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Resonance.h
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RingInfo.h
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Rings.h
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ROMol.h
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RWMol.h
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SanitException.h
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MonomerInfo.h
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new_canon.h
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MolBundle.h
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DEST GraphMol)
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add_subdirectory(Depictor)
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add_subdirectory(SmilesParse)
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add_subdirectory(FileParsers)
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add_subdirectory(Substruct)
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add_subdirectory(ChemReactions)
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add_subdirectory(ChemTransforms)
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add_subdirectory(Subgraphs)
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add_subdirectory(FilterCatalog)
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add_subdirectory(FragCatalog)
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add_subdirectory(Descriptors)
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add_subdirectory(Fingerprints)
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add_subdirectory(PartialCharges)
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add_subdirectory(MolTransforms)
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add_subdirectory(ForceFieldHelpers)
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add_subdirectory(DistGeomHelpers)
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add_subdirectory(MolAlign)
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add_subdirectory(MolChemicalFeatures)
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add_subdirectory(ShapeHelpers)
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add_subdirectory(MolCatalog)
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add_subdirectory(MolDrawing)
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add_subdirectory(MolDraw2D)
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add_subdirectory(FMCS)
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add_subdirectory(MolHash)
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add_subdirectory(MMPA)
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add_subdirectory(StructChecker)
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add_subdirectory(ReducedGraphs)
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add_subdirectory(Trajectory)
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add_subdirectory(SubstructLibrary)
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add_subdirectory(RGroupDecomposition)
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if(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
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add_subdirectory(MolInterchange)
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endif(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
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if(RDK_BUILD_SLN_SUPPORT AND NOT CMAKE_COMPILER_IS_CLANG)
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if(CMAKE_COMPILER_IS_GNUCC AND NOT CMAKE_CXX_COMPILER_VERSION GREATER 4.8)
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message("Skipping SLN build with gcc version <= 4.8")
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else()
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add_subdirectory(SLNParse)
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endif()
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endif()
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add_subdirectory(Wrap)
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rdkit_test(graphmolTest1 test1.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol
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RDGeometryLib RDGeneral SubstructMatch ForceFieldHelpers ForceField)
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rdkit_test(graphmolcpTest cptest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmolqueryTest querytest.cpp LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmolMolOpsTest molopstest.cpp
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LINK_LIBRARIES SubstructMatch FileParsers
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SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmoltestCanon testCanon.cpp
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LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmoltestChirality testChirality.cpp
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LINK_LIBRARIES SmilesParse FileParsers
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GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmoltestPickler testPickler.cpp
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LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmoltestPicklerGlobalSetting testPicklerGlobalSettings.cpp
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LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
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rdkit_test(graphmolIterTest itertest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(hanoiTest hanoitest.cpp LINK_LIBRARIES
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SubstructMatch SmilesParse FileParsers GraphMol
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RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
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rdkit_test(graphmolMemTest1 memtest1.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
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rdkit_test(resMolSupplierTest resMolSupplierTest.cpp
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LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
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rdkit_test(molBundleTest testMolBundle.cpp
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LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
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rdkit_test(test-valgrind test-valgrind.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeneral)
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