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patch the pubchem alignment code (#8733)

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Co-authored-by: = <=>
This commit is contained in:
Greg Landrum
2025-08-28 09:18:03 +02:00
committed by GitHub
parent d54d0c5a10
commit dbd972497f
1 changed files with 6 additions and 0 deletions
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6
External/pubchem_shape/CMakeLists.txt vendored
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@@ -33,8 +33,14 @@ if(needDownload)
execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${tar_dirname}
${PUBCHEMSHAPE_DIR}
WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
endif()
# simple patch for a typo in the pubchem_align library
file(READ ${PUBCHEMSHAPE_DIR}/shape_neighbor.cpp FILE_CONTENTS)
string(REPLACE "memcpy( qom, old_quattrans, 7 * sizeof( float ) );" "memcpy( qom, old_quattrans, 7 * sizeof( double ) );" FILE_CONTENTS "${FILE_CONTENTS}")
file(WRITE ${PUBCHEMSHAPE_DIR}/shape_neighbor.cpp "${FILE_CONTENTS}")
rdkit_library(pubchem_align3d ./pubchem-align3d/shape_functions1.cpp
./pubchem-align3d/shape_functions2.cpp ./pubchem-align3d/shape_neighbor.cpp SHARED)
if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))