cmake_minimum_required(VERSION 2.6)if(CMAKE_MAJOR_VERSION EQUAL 2 AND ((CMAKE_MINOR_VERSION EQUAL 8 AND CMAKE_PATCH_VERSION GREATER 1) OR CMAKE_MINOR_VERSION GREATER 8)) cmake_policy(SET CMP0015 OLD)endif()project (RDKit)IF(NOT CMAKE_BUILD_TYPE) SET(CMAKE_BUILD_TYPE Release CACHE STRING "Choose the type of build, options are: None Debug Release RelWithDebInfo MinSizeRel." FORCE)ENDIF(NOT CMAKE_BUILD_TYPE)enable_testing()set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${CMAKE_CURRENT_SOURCE_DIR}/Code/cmake/Modules/")option(RDK_BUILD_SWIG_WRAPPERS "build the SWIG wrappers" OFF )option(RDK_BUILD_PYTHON_WRAPPERS "build the standard python wrappers" ON )option(RDK_BUILD_COMPRESSED_SUPPLIERS "build in support for compressed MolSuppliers" OFF )option(RDK_BUILD_INCHI_SUPPORT "build the rdkit inchi wrapper" OFF )option(RDK_BUILD_AVALON_SUPPORT "install support for the avalon toolkit. Use the variable AVALONTOOLS_DIR to set the location of the source." OFF )option(RDK_BUILD_CONTRIB "build the Contrib directory" OFF )option(RDK_INSTALL_INTREE "install the rdkit in the source tree (former behavior)" ON )option(RDK_INSTALL_STATIC_LIBS "install the rdkit static libraries" ON )option(RDK_BUILD_THREADSAFE_SSS "enable thread-safe substructure searching (requires boost.thread)" OFF )option(RDK_BUILD_SLN_SUPPORT "include support for the SLN format" ON )option(RDK_TEST_MULTITHREADED "run some tests of multithreading" OFF )option(RDK_BUILD_SWIG_JAVA_WRAPPER "build the SWIG JAVA wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" ON )option(RDK_BUILD_SWIG_CSHARP_WRAPPER "build the experimental SWIG C# wrappers (does nothing if RDK_BUILD_SWIG_WRAPPERS is not set)" OFF )option(RDK_TEST_MMFF_COMPLIANCE "run MMFF compliance tests (requires tar/gzip)" ON )option(RDK_BUILD_CPP_TESTS "build the c++ tests (disabing can speed up builds" ON)option(RDK_USE_FLEXBISON "use flex/bison, if available, to build the SMILES/SMARTS/SLN parsers" OFF)if(RDK_BUILD_SWIG_WRAPPERS!=ON) set(RDK_BUILD_SWIG_JAVA_WRAPPER OFF) set(RDK_BUILD_SWIG_CSHARP_WRAPPER OFF)endif()include(TestBigEndian)TEST_BIG_ENDIAN(RDK_BIG_ENDIAN)# At build time put runtime binaries in the bin subdirectoryset(RDK_RUNTIME_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/bin")set(RDK_LIBRARY_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib")set(RDK_ARCHIVE_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/lib")# Also place the python extension where the source tree would expect themset(RDK_PYTHON_OUTPUT_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}/rdkit")#-------# Config variables:set(RDKit_Year "2014")set(RDKit_Month "09")set(RDKit_Revision "1")set(RDKit_ABI "1")set(RDKit_CodeDir "${CMAKE_SOURCE_DIR}/Code")set(RDKit_ExternalDir "${CMAKE_SOURCE_DIR}/External")if(RDK_INSTALL_INTREE) set(RDKit_BinDir "${CMAKE_SOURCE_DIR}/bin") set(RDKit_LibDir "${CMAKE_SOURCE_DIR}/lib") set(RDKit_HdrDir "Code") # used in rdkit-config.cmake, path prefix not needed.else(RDK_INSTALL_INTREE) set(RDKit_BinDir "bin") set(RDKit_LibDir "lib${LIB_SUFFIX}") set(RDKit_HdrDir "include/rdkit") set(RDKit_ShareDir "share/RDKit")endif(RDK_INSTALL_INTREE)if(RDK_BUILD_SWIG_WRAPPERS) set(RDKit_JavaLibDir "${RDKit_ExternalDir}/java_lib")endif(RDK_BUILD_SWIG_WRAPPERS)if(CMAKE_SIZEOF_VOID_P MATCHES 4) ADD_DEFINITIONS("-DRDK_32BIT_BUILD")else() ADD_DEFINITIONS("-DRDK_64BIT_BUILD")endif()# defines macros: rdkit_python_extension, rdkit_testinclude(RDKitUtils)install(EXPORT ${RDKit_EXPORTED_TARGETS} DESTINATION ${RDKit_LibDir})# create and install package configuration and version filesconfigure_file ( ${RDKit_SOURCE_DIR}/rdkit-config.cmake.in ${RDKit_BINARY_DIR}/rdkit-config.cmake @ONLY)configure_file ( ${RDKit_SOURCE_DIR}/rdkit-config-version.cmake.in ${RDKit_BINARY_DIR}/rdkit-config-version.cmake @ONLY)install(FILES ${RDKit_BINARY_DIR}/rdkit-config.cmake ${RDKit_BINARY_DIR}/rdkit-config-version.cmake DESTINATION ${RDKit_LibDir})# extra boost versionsif(MSVC) SET(Boost_ADDITIONAL_VERSIONS "1.48" "1.48.0" "1.45" "1.45.0" "1.44" "1.44.0" "1.43" "1.43.0" "1.42" "1.42.0" "1.41" "1.41.0" "1.40" "1.40.0")endif(MSVC)if(RDK_BUILD_PYTHON_WRAPPERS) #------- # pull in python: find_package(PythonInterp) find_package(PythonLibs) if(CMAKE_MAJOR_VERSION EQUAL 2 AND CMAKE_MINOR_VERSION EQUAL 6) include_directories(${PYTHON_INCLUDE_PATH}) else(CMAKE_MAJOR_VERSION EQUAL 2 AND CMAKE_MINOR_VERSION EQUAL 6) include_directories(${PYTHON_INCLUDE_DIR}) endif(CMAKE_MAJOR_VERSION EQUAL 2 AND CMAKE_MINOR_VERSION EQUAL 6) find_package(NumPy REQUIRED) include_directories(${PYTHON_NUMPY_INCLUDE_PATH}) if(PYTHON_VERSION_MAJOR EQUAL 3) # Find boost-python3 using name specified as command line option then fall back to commonly used names set(RDK_BOOST_PYTHON3_NAME "python3" CACHE STRING "Name of the boost python3 library. If installed as libboost_python-xxx.so, use python-xxx.") foreach(Boost_Python_Lib "${RDK_BOOST_PYTHON3_NAME}" "python-py3${PYTHON_VERSION_MINOR}" "python3") find_package(Boost 1.45.0 COMPONENTS "${Boost_Python_Lib}" QUIET) if(Boost_FOUND) break() endif() endforeach() # If boost-python3 not found, just find boost-python and hope that it is compatible with python3 if(NOT Boost_FOUND) find_package(Boost 1.45.0 COMPONENTS python REQUIRED) endif() else(PYTHON_VERSION_MAJOR EQUAL 3) find_package(Boost 1.39.0 COMPONENTS python REQUIRED) endif(PYTHON_VERSION_MAJOR EQUAL 3) if(RDK_INSTALL_INTREE) set(RDKit_PythonDir "${CMAKE_SOURCE_DIR}/rdkit") else(RDK_INSTALL_INTREE) if (NOT PYTHON_INSTDIR) # Determine correct installation directory for Python bindings # From http://plplot.svn.sourceforge.net/viewvc/plplot/trunk/cmake/modules/python.cmake?revision=11014 execute_process( COMMAND ${PYTHON_EXECUTABLE} -c "from __future__ import print_function; from distutils import sysconfig; print(sysconfig.get_python_lib(1,0,prefix='${CMAKE_INSTALL_PREFIX}'))" OUTPUT_VARIABLE PYTHON_INSTDIR OUTPUT_STRIP_TRAILING_WHITESPACE ) endif (NOT PYTHON_INSTDIR) message("Python Install directory ${PYTHON_INSTDIR}") install(DIRECTORY rdkit DESTINATION ${PYTHON_INSTDIR} COMPONENT python PATTERN ".svn" EXCLUDE PATTERN "test_data" EXCLUDE PATTERN "testData" EXCLUDE PATTERN "test_list*" EXCLUDE PATTERN "CMake*" EXCLUDE PATTERN "Basement" EXCLUDE PATTERN "UnitTest*" EXCLUDE ) set(RDKit_PythonDir "${PYTHON_INSTDIR}/rdkit") endif(RDK_INSTALL_INTREE)else(RDK_BUILD_PYTHON_WRAPPERS) find_package(Boost 1.39.0 REQUIRED)endif(RDK_BUILD_PYTHON_WRAPPERS)include_directories(${Boost_INCLUDE_DIRS})link_directories(${Boost_LIBRARY_DIRS})include_directories(${RDKit_CodeDir})# Detect clang, which masquerades as gcc. CMake 2.6 doesn't know how to# detect it.string(REGEX MATCH "clang" CMAKE_COMPILER_IS_CLANG "${CMAKE_C_COMPILER}")if(RDK_TEST_MULTITHREADED) ADD_DEFINITIONS("-DRDK_TEST_MULTITHREADED")endif()find_package (Threads)if(RDK_BUILD_THREADSAFE_SSS) set(T_LIBS ${Boost_LIBRARIES}) find_package(Boost 1.39.0 COMPONENTS thread system REQUIRED) set(Boost_LIBRARIES ${T_LIBS} ${Boost_LIBRARIES}) ADD_DEFINITIONS("-DRDK_THREADSAFE_SSS") set(RDKit_THREAD_LIBS ${Boost_THREAD_LIBRARY} ${Boost_SYSTEM_LIBRARY} ${CMAKE_THREAD_LIBS_INIT})else() set(RDKit_THREAD_LIBS ${CMAKE_THREAD_LIBS_INIT})endif()# setup our compiler flags:if(CMAKE_COMPILER_IS_GNUCXX) ADD_DEFINITIONS("-Wno-deprecated -Wno-unused-function -fno-strict-aliasing -fPIC")endif()if(CMAKE_COMPILER_IS_CLANG) ADD_DEFINITIONS("-Wno-array-bounds -fPIC")endif()if(NOT RDK_INSTALL_INTREE) install(DIRECTORY Data DESTINATION ${RDKit_ShareDir} COMPONENT data PATTERN ".svn" EXCLUDE ) install(DIRECTORY Docs DESTINATION ${RDKit_ShareDir} COMPONENT docs PATTERN ".svn" EXCLUDE PATTERN "_build" EXCLUDE ) install(DIRECTORY Contrib DESTINATION ${RDKit_ShareDir} COMPONENT extras PATTERN ".svn" EXCLUDE ) if(RDK_BUILD_PYTHON_WRAPPERS) install(DIRECTORY Projects DESTINATION ${RDKit_ShareDir} COMPONENT extras PATTERN ".svn" EXCLUDE PATTERN "test_list*" EXCLUDE PATTERN "CMake*" EXCLUDE ) endif(RDK_BUILD_PYTHON_WRAPPERS) install(FILES README license.txt DESTINATION ${RDKit_ShareDir} COMPONENT base )endif(NOT RDK_INSTALL_INTREE)add_subdirectory(External)add_subdirectory(Code)if(RDK_BUILD_PYTHON_WRAPPERS) add_subdirectory(Projects) add_subdirectory(rdkit)endif(RDK_BUILD_PYTHON_WRAPPERS)if(RDK_BUILD_CONTRIB) add_subdirectory(Contrib)endif(RDK_BUILD_CONTRIB)# PackagingSET(CPACK_GENERATOR "TGZ;DEB;RPM")SET(CPACK_RPM_COMPONENT_INSTALL ON)SET(CPACK_DEB_COMPONENT_INSTALL ON)SET(CPACK_MONOLITHIC_INSTALL OFF)SET(CPACK_COMPONENTS_ALL headers static_libs dynamic_libs python data docs extras base)set(CPACK_COMPONENT_DYNAMIC_LIBS_GROUP "Runtime")set(CPACK_COMPONENT_BASE_GROUP "Runtime")set(CPACK_COMPONENT_DATA_GROUP "Runtime")set(CPACK_COMPONENT_DOCS_GROUP "Runtime")set(CPACK_COMPONENT_HEADERS_GROUP "Development")set(CPACK_COMPONENT_STATIC_LIBS_GROUP "Development")set(CPACK_COMPONENT_PYTHON_GROUP "Python")set(CPACK_COMPONENT_EXTRAS_GROUP "Extras")SET(CPACK_PACKAGE_DESCRIPTION_SUMMARY "RDKit")SET(CPACK_PACKAGE_VENDOR "rdkit.org")SET(CPACK_PACKAGE_CONTACT "greg.landrum@gmail.com")SET(CPACK_PACKAGE_DESCRIPTION_FILE "${CMAKE_CURRENT_SOURCE_DIR}/README")SET(CPACK_RESOURCE_FILE_LICENSE "${CMAKE_CURRENT_SOURCE_DIR}/license.txt")SET(CPACK_PACKAGE_VERSION_MAJOR "2011")SET(CPACK_PACKAGE_VERSION_MINOR "6")SET(CPACK_PACKAGE_VERSION_PATCH "1")SET(CPACK_PACKAGE_INSTALL_DIRECTORY "CMake ${CMake_VERSION_MAJOR}.${CMake_VERSION_MINOR}")#IF(WIN32 AND NOT UNIX)# # There is a bug in NSI that does not handle full unix paths properly. Make# # sure there is at least one set of four (4) backlasshes.# SET(CPACK_PACKAGE_ICON "${CMake_SOURCE_DIR}/Utilities/Release\\\\InstallIcon.bmp")# SET(CPACK_NSIS_INSTALLED_ICON_NAME "bin\\\\MyExecutable.exe")# SET(CPACK_NSIS_DISPLAY_NAME "${CPACK_PACKAGE_INSTALL_DIRECTORY} My Famous Project")# SET(CPACK_NSIS_HELP_LINK "http:\\\\\\\\www.my-project-home-page.org")# SET(CPACK_NSIS_URL_INFO_ABOUT "http:\\\\\\\\www.my-personal-home-page.com")# SET(CPACK_NSIS_CONTACT "me@my-personal-home-page.com")# SET(CPACK_NSIS_MODIFY_PATH ON)#ELSE(WIN32 AND NOT UNIX)# SET(CPACK_STRIP_FILES "bin/MyExecutable")# SET(CPACK_SOURCE_STRIP_FILES "")#ENDIF(WIN32 AND NOT UNIX)#SET(CPACK_PACKAGE_EXECUTABLES "MyExecutable" "My Executable")SET(CPACK_SET_DESTDIR ON)INCLUDE(CPack)