mirror of
https://github.com/rdkit/rdkit.git
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df609d45f8
* Coulomb Mat v0.1 issue on linux * use static 3D molecule instead of generating 3D conf for testing * fix tokenize * fix issue removeHs * update test for sdf 3D molecule * strip things back to just do the basic coulomb matrix * add RDKIT_DESCRIPTORS_EXPORT * fix 3 typos and a missing const * Update rdMolDescriptors.cpp Co-authored-by: greg landrum <greg.landrum@gmail.com> Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
72 lines
4.2 KiB
CMake
72 lines
4.2 KiB
CMake
if(RDK_BUILD_DESCRIPTORS3D)
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set(DESC3D_HDRS MolDescriptors3D.h EEM.h PBF.h PMI.h AUTOCORR3D.h RDF.h MORSE.h GETAWAY.h WHIM.h CoulombMat.h)
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set(DESC3D_SOURCES EEM.cpp PBF.cpp PMI.cpp AUTOCORR3D.cpp RDF.cpp MORSE.cpp GETAWAY.cpp WHIM.cpp CoulombMat.cpp)
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endif(RDK_BUILD_DESCRIPTORS3D)
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remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
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add_definitions(-DRDKIT_DESCRIPTORS_BUILD)
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rdkit_library(Descriptors
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Crippen.cpp BCUT.cpp MolDescriptors.cpp MolSurf.cpp Lipinski.cpp ConnectivityDescriptors.cpp
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MQN.cpp
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Property.cpp
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AUTOCORR2D.cpp Data3Ddescriptors.cpp MolData3Ddescriptors.cpp
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USRDescriptor.cpp AtomFeat.cpp
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${DESC3D_SOURCES}
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LINK_LIBRARIES PartialCharges SmilesParse FileParsers Subgraphs SubstructMatch MolTransforms GraphMol
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EigenSolvers ${RDKit_THREAD_LIBS})
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rdkit_headers(Crippen.h BCUT.h Lipinski.h
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MolDescriptors.h
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MolSurf.h
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ConnectivityDescriptors.h MQN.h
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RegisterDescriptor.h
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Property.h
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AUTOCORR2D.h Data3Ddescriptors.h MolData3Ddescriptors.h
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USRDescriptor.h AtomFeat.h
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${DESC3D_HDRS}
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DEST GraphMol/Descriptors)
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rdkit_test(testDescriptors test.cpp
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LINK_LIBRARIES PartialCharges Descriptors FileParsers SmilesParse Subgraphs SubstructMatch MolTransforms GraphMol EigenSolvers DataStructs RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testAUTOCORR2D testAUTOCORR2D.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testATF testATF.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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if(RDK_HAS_EIGEN)
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rdkit_test(testBCUT testBCUT.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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endif(RDK_HAS_EIGEN)
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if(RDK_BUILD_DESCRIPTORS3D)
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rdkit_test(testEEM testEEM.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testPBF testPBF.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testRDFcustom testRDFcustom.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testRDF testRDF.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testMORSE testMORSE.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(test3D test3D.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testWHIM testWHIM.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testGETAWAY testGETAWAY.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testAUTOCORR3D testAUTOCORR3D.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
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rdkit_test(testCoulombMat testCoulombMat.cpp
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LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ForceField ForceFieldHelpers Optimizer DistGeomHelpers ${RDKit_THREAD_LIBS} )
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endif(RDK_BUILD_DESCRIPTORS3D)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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add_subdirectory(Wrap)
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endif() |