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Fix Inchi being hardcoded into PostgreSQL (#1009)
* - this should fix the problem with "Inchi" being hardcoded into PostgreSQL * - moved the InChI check code out of the main CMakeLists.txt into FindInchi.cmake
This commit is contained in:
Paolo Tosco
committed by
Greg Landrum
Greg Landrum
parent
cb710340a1
commit
5d3bb11488
114
External/INCHI-API/CMakeLists.txt
vendored
114
External/INCHI-API/CMakeLists.txt
vendored
@@ -1,92 +1,50 @@
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add_custom_target(inchi_support ALL)
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if(RDK_BUILD_INCHI_SUPPORT)
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# search system InChI
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find_package(Inchi)
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# check whether we have custom InChI source
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if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/ichican2.c)
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message(STATUS "Found InChI software locally")
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if(INCHI_FOUND)
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message(WARNING "** Local InChI software takes precedence when both system InChI and local InChI are found")
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endif(INCHI_FOUND)
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else(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/ichican2.c)
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if (INCHI_FOUND)
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include_directories(${INCHI_INCLUDE_DIR})
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else (INCHI_FOUND)
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# system InChI is missing, download it
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if(NOT DEFINED INCHI_URL)
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set(INCHI_URL "http://www.inchi-trust.org/wp/wp-content/uploads/2014/06/INCHI-1-API.zip")
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endif()
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if(NOT DEFINED INCHI_MD5SUM)
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set(INCHI_MD5SUM "8447bf108af12fe66eecba41bbc89918")
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endif()
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if(NOT DEFINED INCHI_BASE)
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string(REGEX REPLACE "^.*/" "" INCHI_BASE "${INCHI_URL}")
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endif()
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downloadAndCheckMD5(${INCHI_URL} "${CMAKE_CURRENT_SOURCE_DIR}/${INCHI_BASE}" ${INCHI_MD5SUM})
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execute_process(COMMAND ${CMAKE_COMMAND} -E tar xf
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${CMAKE_CURRENT_SOURCE_DIR}/INCHI-1-API.zip
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WORKING_DIRECTORY ${CMAKE_CURRENT_SOURCE_DIR})
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execute_process(COMMAND "${CMAKE_COMMAND}" -E copy_directory
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"${CMAKE_CURRENT_SOURCE_DIR}/INCHI-1-API/INCHI_API/inchi_dll" "${CMAKE_CURRENT_SOURCE_DIR}/src")
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endif(INCHI_FOUND)
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endif(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/ichican2.c)
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if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/ichican2.c)
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rdkit_library(Inchi src/ichican2.c src/ichicano.c
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src/ichicans.c src/ichiisot.c
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src/ichilnct.c src/ichimak2.c
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src/ichimake.c src/ichimap1.c
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src/ichimap2.c src/ichimap4.c
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src/ichinorm.c src/ichiparm.c
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src/ichiprt1.c src/ichiprt2.c
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src/ichiprt3.c src/ichiqueu.c
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src/ichiring.c src/ichisort.c
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src/ichister.c src/ichitaut.c
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src/ichi_bns.c src/inchi_dll.c
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src/ichiread.c src/ichirvr1.c
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src/ichirvr2.c src/ichirvr3.c
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src/ichirvr4.c src/ichirvr5.c
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src/ichirvr6.c src/ichirvr7.c
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src/inchi_dll_main.c src/runichi.c
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src/inchi_dll_a.c src/inchi_dll_a2.c
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src/ikey_dll.c src/ikey_base26.c
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src/ichi_io.c
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src/sha2.c src/strutil.c
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src/util.c SHARED)
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install(TARGETS Inchi DESTINATION ${RDKit_LibDir})
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set(INCHI_LIBRARIES Inchi)
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include_directories(${CMAKE_CURRENT_SOURCE_DIR}/src)
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else()
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if(NOT INCHI_FOUND)
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message(WARNING "** NO INCHI SOFTWARE FOUND\n"
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"InChI support will be turned off. If you want to add InChI support, please follow the instructions inside $RDBASE/External/INCHI-API/README to download a copy of InChI software and then rerun cmake.")
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set(RDK_BUILD_INCHI_SUPPORT OFF)
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endif()
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endif()
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endif(RDK_BUILD_INCHI_SUPPORT)
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if(RDK_BUILD_INCHI_SUPPORT AND
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EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/ichican2.c)
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rdkit_library(Inchi src/ichican2.c src/ichicano.c
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src/ichicans.c src/ichiisot.c
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src/ichilnct.c src/ichimak2.c
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src/ichimake.c src/ichimap1.c
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src/ichimap2.c src/ichimap4.c
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src/ichinorm.c src/ichiparm.c
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src/ichiprt1.c src/ichiprt2.c
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src/ichiprt3.c src/ichiqueu.c
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src/ichiring.c src/ichisort.c
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src/ichister.c src/ichitaut.c
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src/ichi_bns.c src/inchi_dll.c
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src/ichiread.c src/ichirvr1.c
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src/ichirvr2.c src/ichirvr3.c
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src/ichirvr4.c src/ichirvr5.c
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src/ichirvr6.c src/ichirvr7.c
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src/inchi_dll_main.c src/runichi.c
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src/inchi_dll_a.c src/inchi_dll_a2.c
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src/ikey_dll.c src/ikey_base26.c
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src/ichi_io.c
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src/sha2.c src/strutil.c
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src/util.c SHARED)
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install(TARGETS Inchi DESTINATION ${RDKit_LibDir})
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include_directories(${CMAKE_CURRENT_SOURCE_DIR}/src)
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endif()
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# check whether InChI support is ON after the search
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if(RDK_BUILD_INCHI_SUPPORT)
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rdkit_library(RDInchiLib inchi.cpp SHARED LINK_LIBRARIES ${INCHI_LIBRARIES}
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GraphMol RDGeneral Depictor SubstructMatch SmilesParse
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${RDKit_THREAD_LIBS})
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rdkit_headers(inchi.h DEST GraphMol)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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add_subdirectory(Wrap)
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endif(RDK_BUILD_PYTHON_WRAPPERS)
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rdkit_library(RDInchiLib inchi.cpp SHARED LINK_LIBRARIES ${INCHI_LIBRARIES}
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GraphMol RDGeneral Depictor SubstructMatch SmilesParse
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${RDKit_THREAD_LIBS})
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rdkit_headers(inchi.h DEST GraphMol)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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add_subdirectory(Wrap)
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endif(RDK_BUILD_PYTHON_WRAPPERS)
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add_definitions(-DBUILD_INCHI_SUPPORT)
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add_definitions(-DBUILD_INCHI_SUPPORT)
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rdkit_test(testInchi test.cpp
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LINK_LIBRARIES
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${INCHI_LIBRARIES}
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LINK_LIBRARIES
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${INCHI_LIBRARIES}
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RDInchiLib ${INCHI_LIBRARIES}
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FileParsers SmilesParse Descriptors Depictor SubstructMatch GraphMol
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RDGeneral DataStructs RDGeneral RDGeometryLib
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${RDKit_THREAD_LIBS})
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endif(RDK_BUILD_INCHI_SUPPORT)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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# we need an inchi.py... copy in the appropriate one
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