mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
3f7caf0147
* Extend RDKit::MolStandardize with a validation and standardization Pipeline * suggested changes * apply clang-format * apply yapf * MolStandardize::FeaturesValidation optionally disallow dative bonds * add allowDativeBondType to MolStandardize::PipelineOptions * apply clang-format * make the API of other validation classes more consistent with MolStandardize::FeaturesValidation * apply clang-format * PipelineStage to enum class remove virtual functions from Pipeline class be explicit about enums * light refactoring to avoid what I think is an unnecessary call to `parse` * a bit of modernization * make the pipeline configurable * make parse and serialize configurable too * switch to storing pipeline stages using uints * add a simple test for providing a pipeline * update pointer alignment for clang-format * test modifying the parser and serializer * update swig requirement * changes in response to review * changes in response to review * rename PipelineResult's *MolBlock members to *MolData * upgrade swig to 4.2 in the CI environments * add a few missing export directives --------- Co-authored-by: greg landrum <greg.landrum@gmail.com>
56 lines
1.7 KiB
CMake
56 lines
1.7 KiB
CMake
find_package(SWIG 4.2 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 WIN32))
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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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"RascalMCES;GeneralizedSubstruct;Abbreviations;ScaffoldNetwork;MolHash;RGroupDecomposition;SubstructLibrary;TautomerQuery;"
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"MolEnumerator;"
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"MolStandardize;FilterCatalog;Catalogs;FMCS;MolDraw2D;FileParsers;SmilesParse;MarvinParser;"
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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_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(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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