mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
d2d87909de
* support read-only access to cstates from python * expose GetBrackets * expose getAttachPoints too remove vestigial SubstanceGroupCState_VECT * backup * backup * basics working * backup * add label_mol_abbreviations * fix a bug in the chirality handling * add linkers, needs more testing * add another peptide test * sanitize results by default * just need rings * getting started with the C++ form of abbreviations * a bit of error handling * add findApplicableMatches * actually apply the abbreviations * make the getDefault functions more efficient * add labeling (creating s groups) * docs * basic python wrappers (maybe this is enough?) * add _displayLabel and _displayLabelW support to MolDraw2D update the docs for that * use displayLabel props * add more default abbrevs * change default linker defns add parseLinkers convenience function * make sure attachment point atoms aren't aromatic * change the color of dummies to be darker gray * remove python implementation * support abbreviations in the java wrappers * add abbreviations to the csharp wrappers * add abbreviations to the js wrappers * add molParity to the list of atom props not written to CXSMILES * support condensing SUP substance groups * add that to the python wrappers * Update testAbbreviations.py * clear ring info if we added it * document that the molecules with abbreviations removed have not been sanitized
75 lines
2.5 KiB
CMake
75 lines
2.5 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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"Abbreviations;ScaffoldNetwork;MolHash;RGroupDecomposition;SubstructLibrary;TautomerQuery;"
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"MolEnumerator;"
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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;O3AAlign;"
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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 ${RDK_BOOST_VERSION} COMPONENTS system iostreams REQUIRED)
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_IOSTREAMS_LIBRARY};${Boost_SYSTEM_LIBRARY};")
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find_package(Boost ${RDK_BOOST_VERSION} COMPONENTS zlib)
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if(Boost_ZLIB_FOUND)
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set(swigRDKitLibs "${swigRDKitLibs}${Boost_ZLIB_LIBRARY};")
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endif()
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else()
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find_package(Boost ${RDK_BOOST_VERSION} COMPONENTS system iostreams REQUIRED)
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set(swigRDKitLibs "${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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