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d8722b1c64
* First entry of the SubstructLibrary module * Switch to shared_ptrs for memory safety * run clang-format and add a test * only build when threadsafe_sss is enabled, only test when test_multithreaded is enabled * Adds PRECONDITION * Adds exceptions for out of range errors * Changes getQueryBits to makeQueryBits for clarity * Adds API point to add Binary and Smiles directly * Replaces 0 with NULL for clarity. * Removes debugging code. * Makes endIdx non-inclusive * Adds substruct searching options * Adds preconditions * Small documentation cleanup and removes a line of code. * Add DataStructs library dependency * Actually uses passed in parameters * Adds TrustedSmiles/Binary inputs * Adds more api testing options/trusted smiles and binary inputs * Finalizes API adds docs and doctests * Minor copyright fixes and such
17 lines
622 B
CMake
17 lines
622 B
CMake
if(RDK_BUILD_THREADSAFE_SSS)
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rdkit_library(SubstructLibrary
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SubstructLibrary.cpp
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LINK_LIBRARIES Fingerprints SubstructMatch SmilesParse
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GraphMol RDGeometryLib Catalogs RDGeneral DataStructs )
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rdkit_headers(SubstructLibrary.h
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DEST GraphMol/SubstructLibrary)
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add_subdirectory(Wrap)
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rdkit_test(substructLibraryTest substructLibraryTest.cpp
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LINK_LIBRARIES SubstructLibrary Fingerprints
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SubstructMatch FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral DataStructs
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${Boost_SERIALIZATION_LIBRARY})
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endif(RDK_BUILD_THREADSAFE_SSS)
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