mirror of
https://github.com/rdkit/rdkit.git
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21b3c4e6f1
* Add MolTransforms library. * Transform to inertial frame of reference before overlay. * Vital fix of typo in comment. * Tidy up debugging cruft. * Comment in CMakeLists.txt. * Fix python wrappers. * Extra tidy. * Response to review. * Tidy includes. --------- Co-authored-by: David Cosgrove <david@cozchemix.co.uk>
62 lines
2.4 KiB
CMake
62 lines
2.4 KiB
CMake
if(NOT RDK_BUILD_PUBCHEMSHAPE_SUPPORT)
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return()
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endif()
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if(NOT DEFINED PUBCHEMSHAPE_DIR)
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set(PUBCHEMSHAPE_DIR "${CMAKE_CURRENT_SOURCE_DIR}/pubchem-align3d")
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set(fileToCheck "${PUBCHEMSHAPE_DIR}/shape_functions1.cpp")
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set(needDownload "TRUE")
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if(EXISTS "${fileToCheck}")
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set(needDownload "FALSE")
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endif()
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else()
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set(needDownload "FALSE")
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endif()
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if(needDownload)
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set(PUBCHEM_COMMIT_SHA daefab3)
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if(NOT DEFINED PUBCHEMSHAPE_URL)
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set(PUBCHEMSHAPE_URL "https://github.com/ncbi/pubchem-align3d/archive/${PUBCHEM_COMMIT_SHA}.tar.gz")
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endif()
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if(NOT DEFINED PUBCHEMSHAPE_MD5SUM)
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set(PUBCHEMSHAPE_MD5SUM "a78a6273851709083ac3803d62cb5ae6")
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endif()
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if(NOT DEFINED PUBCHEMSHAPE_BASE)
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string(REGEX REPLACE "^.*/" "" PUBCHEMSHAPE_BASE "${PUBCHEMSHAPE_URL}")
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endif()
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downloadAndCheckMD5(${PUBCHEMSHAPE_URL} "${CMAKE_CURRENT_SOURCE_DIR}/${PUBCHEMSHAPE_BASE}" ${PUBCHEMSHAPE_MD5SUM})
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execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf
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${CMAKE_CURRENT_SOURCE_DIR}/${PUBCHEM_COMMIT_SHA}.tar.gz
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WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
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file(GLOB tar_dirname ${CMAKE_CURRENT_SOURCE_DIR}/pubchem-align3d-${PUBCHEM_COMMIT_SHA}*)
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execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${tar_dirname}
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${PUBCHEMSHAPE_DIR}
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WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
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endif()
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# simple patch for a typo in the pubchem_align library
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# This should no longer be necessary, as it has been fixed upstream. Maybe take it out?
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file(READ ${PUBCHEMSHAPE_DIR}/shape_neighbor.cpp FILE_CONTENTS)
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string(REPLACE "memcpy( qom, old_quattrans, 7 * sizeof( float ) );" "memcpy( qom, old_quattrans, 7 * sizeof( double ) );" FILE_CONTENTS "${FILE_CONTENTS}")
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file(WRITE ${PUBCHEMSHAPE_DIR}/shape_neighbor.cpp "${FILE_CONTENTS}")
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rdkit_library(pubchem_align3d ./pubchem-align3d/shape_functions1.cpp
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./pubchem-align3d/shape_functions2.cpp ./pubchem-align3d/shape_neighbor.cpp SHARED)
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if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
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set_target_properties(pubchem_align3d PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
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endif()
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rdkit_library(PubChemShape PubChemShape.cpp SHARED
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LINK_LIBRARIES pubchem_align3d SmilesParse SubstructMatch MolTransforms)
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target_compile_definitions(PubChemShape PRIVATE RDKIT_PUBCHEMSHAPE_BUILD)
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rdkit_headers(PubChemShape.hpp DEST GraphMol)
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rdkit_catch_test(shape_test test.cpp LINK_LIBRARIES PubChemShape FileParsers MolAlign MolTransforms)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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add_subdirectory(Wrap)
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endif()
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