mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-05 22:04:27 +08:00
f3587ea4d0
* backup * backup * backup * getting close to v0.1 * switch to using node indices * add pruning and flattening * support multiple mols * example notebook * backup * initial commit Just includes the basic API and flatten * add the pruning step * add removeAttachmentPoints() * add makeScaffoldGeneric() * improve compilation speed by adding catch_main.cpp * add getMolFragments() * doc cleanup * actually add the network building code * first pass at python wrapper * allow edges to be nicely converted to strings * get node counts working * backup python notebook * switch example notebook to use wrapped C++ code * add BRICS fragmentation option * fix a bug with removing attachment points to aromatic heteroatoms * add provisional attachment point merger to notebook * fix a bug with includeScaffoldsWithAttachments=false * backup of efforts to get this working on windows * backup of efforts to get this working on windows * does not work. backup * Fix a substructure crash on Windows * re-enable tests * adjust to the new BRICS form * in-code documentation * more doc updates * reformat * change the string output format for edges * remove old python implementation * remove obsolete test * include a generic scaffold for the pruned structure too * default to keepOnlyFirstFragment=false with BRICS params * bug in removal of attachment points from generic scaffolds * more testing * support working from std::shared_ptr as well as boost::shared_ptr * more testing * disable debug printing * use memo-ization in getMolFragments() to avoid duplicate work * add SWIG wrapper and basic testing * add define for RDK_USE_BOOST_SERIALIZATION * add serialization at the C++ level * add a string ctor for a scaffold networks * add pickle support on the python side * formatting * remove old notebook * move the fantastically useful iterable_convertor to RDBoost/Wrap.h * expose parameter constructor with std::vector<std::string> * add scaffoldnetwork to documentation
74 lines
2.4 KiB
CMake
74 lines
2.4 KiB
CMake
find_package(SWIG REQUIRED)
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include(${SWIG_USE_FILE})
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INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
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include_directories(${RDKit_CodeDir})
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include_directories(${Boost_INCLUDE_DIRS})
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SET(CMAKE_SWIG_FLAGS "")
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set(swigRDKitLibSuffix "")
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if(RDK_SWIG_STATIC AND ((NOT MSVC) OR (MSVC AND RDK_INSTALL_DLLS_MSVC)))
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set(swigRDKitLibSuffix "_static")
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endif()
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set(swigRDKitLibList "")
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if(RDK_BUILD_AVALON_SUPPORT)
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set(swigRDKitLibList "${swigRDKitLibList}AvalonLib;avalon_clib;")
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endif(RDK_BUILD_AVALON_SUPPORT)
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if(RDK_BUILD_INCHI_SUPPORT)
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set(swigRDKitLibList "${swigRDKitLibList}RDInchiLib;${INCHI_LIBRARIES};")
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endif(RDK_BUILD_INCHI_SUPPORT)
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set(swigRDKitLibList "${swigRDKitLibList}"
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"ScaffoldNetwork;MolHash;RGroupDecomposition;SubstructLibrary;"
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"MolStandardize;FilterCatalog;Catalogs;FMCS;MolDraw2D;FileParsers;SmilesParse;"
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"Depictor;SubstructMatch;ChemReactions;Fingerprints;ChemTransforms;"
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"Subgraphs;GraphMol;DataStructs;Trajectory;Descriptors;"
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"PartialCharges;MolTransforms;DistGeomHelpers;DistGeometry;"
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"ForceFieldHelpers;ForceField;EigenSolvers;Optimizer;MolAlign;"
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"Alignment;SimDivPickers;RDGeometryLib;RDStreams;RDGeneral;"
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)
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#if(RDK_BUILD_COORDGEN_SUPPORT)
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# set(swigRDKitLibList "${swigRDKitLibList};${RDK_COORDGEN_LIBS}")
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#endif(RDK_BUILD_COORDGEN_SUPPORT)
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if(RDK_USE_URF)
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set(swigRDKitLibList "${swigRDKitLibList};${RDK_URF_LIBS};")
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endif(RDK_USE_URF)
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set(swigRDKitLibs "")
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foreach(swigRDKitLib ${swigRDKitLibList})
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set(swigRDKitLibs "${swigRDKitLibs}${swigRDKitLib}${swigRDKitLibSuffix};")
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endforeach()
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_SERIALIZATION_LIBRARY};")
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if(RDK_USE_BOOST_IOSTREAMS)
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ADD_DEFINITIONS("-DRDK_USE_BOOST_IOSTREAMS")
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if(WIN32)
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find_package(Boost 1.56.0 COMPONENTS system iostreams REQUIRED)
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_IOSTREAMS_LIBRARY};${Boost_SYSTEM_LIBRARY};")
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find_package(Boost 1.56.0 COMPONENTS zlib)
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if(Boost_ZLIB_FOUND)
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_ZLIB_LIBRARY};")
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endif()
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else()
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find_package(Boost 1.56.0 COMPONENTS system iostreams REQUIRED)
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_IOSTREAMS_LIBRARY};${Boost_SYSTEM_LIBRARY};")
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endif()
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endif(RDK_USE_BOOST_IOSTREAMS)
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set(RDKit_Wrapper_Libs ${swigRDKitLibs})
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message("SUFFIX: ${swigRDKitLibSuffix}")
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message("JAVA_LIBS: ${RDKit_Wrapper_Libs}")
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if(RDK_BUILD_SWIG_JAVA_WRAPPER)
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add_subdirectory(gmwrapper)
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endif()
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if(RDK_BUILD_SWIG_CSHARP_WRAPPER)
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add_subdirectory(csharp_wrapper)
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endif()
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