As InChI 1.05 is officially out I've tinkered with RDKit build system a bit to include the new version. Two updated files - CMakeLists.txt and download-inchi.sh from External/INCHI-API/ are attached in case it may be useful to others.
Best regards, Igor
add_custom_target(inchi_support ALL) if(RDK_BUILD_INCHI_SUPPORT) # search system InChI find_package(Inchi) # check whether we have custom InChI source if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/ichican2.c) message(STATUS "Found InChI software locally") if(INCHI_FOUND) message(WARNING "** Local InChI software takes precedence when both system InChI and local InChI are found") endif(INCHI_FOUND) # cp --parents -auf INCHI_API/libinchi/src/ ~/polymer/rdkit-master/External/INCHI-API/src/ # cp --parents -auf INCHI_BASE/src ~/polymer/rdkit-master/External/INCHI-API/src/ rdkit_library(Inchi src/INCHI_BASE/src/ichican2.c src/INCHI_BASE/src/ichicano.c src/INCHI_BASE/src/ichi_io.c src/INCHI_BASE/src/ichierr.c src/INCHI_BASE/src/ichicans.c src/INCHI_BASE/src/ichiisot.c src/INCHI_API/libinchi/src/ichilnct.c src/INCHI_BASE/src/ichimak2.c src/INCHI_BASE/src/ichimake.c src/INCHI_BASE/src/ichimap1.c src/INCHI_BASE/src/ichimap2.c src/INCHI_BASE/src/ichimap4.c src/INCHI_BASE/src/ichinorm.c src/INCHI_BASE/src/ichiparm.c src/INCHI_BASE/src/ichiprt1.c src/INCHI_BASE/src/ichiprt2.c src/INCHI_BASE/src/ichiprt3.c src/INCHI_BASE/src/ichiqueu.c src/INCHI_BASE/src/ichiring.c src/INCHI_BASE/src/ichisort.c src/INCHI_BASE/src/ichister.c src/INCHI_BASE/src/ichitaut.c src/INCHI_BASE/src/ichi_bns.c src/INCHI_API/libinchi/src/inchi_dll.c src/INCHI_BASE/src/ichiread.c src/INCHI_BASE/src/ichirvr1.c src/INCHI_BASE/src/ichirvr2.c src/INCHI_BASE/src/ichirvr3.c src/INCHI_BASE/src/ichirvr4.c src/INCHI_BASE/src/ichirvr5.c src/INCHI_BASE/src/ichirvr6.c src/INCHI_BASE/src/ichirvr7.c src/INCHI_BASE/src/ikey_dll.c src/INCHI_BASE/src/ikey_base26.c src/INCHI_API/libinchi/src/inchi_dll_main.c src/INCHI_API/libinchi/src/inchi_dll_a.c src/INCHI_API/libinchi/src/inchi_dll_a2.c src/INCHI_API/libinchi/src/inchi_dll_b.c src/INCHI_API/libinchi/src/ixa/ixa_inchikey_builder.c src/INCHI_API/libinchi/src/ixa/ixa_read_mol.c src/INCHI_API/libinchi/src/ixa/ixa_status.c src/INCHI_API/libinchi/src/ixa/ixa_builder.c src/INCHI_API/libinchi/src/ixa/ixa_mol.c src/INCHI_API/libinchi/src/ixa/ixa_read_inchi.c src/INCHI_BASE/src/mol_fmt1.c src/INCHI_BASE/src/mol_fmt2.c src/INCHI_BASE/src/mol_fmt3.c src/INCHI_BASE/src/mol2atom.c src/INCHI_BASE/src/mol_fmt4.c src/INCHI_BASE/src/readinch.c src/INCHI_BASE/src/runichi.c src/INCHI_BASE/src/runichi2.c src/INCHI_BASE/src/runichi3.c src/INCHI_BASE/src/runichi4.c src/INCHI_BASE/src/sha2.c src/INCHI_BASE/src/strutil.c src/INCHI_BASE/src/util.c SHARED) install(TARGETS Inchi DESTINATION ${RDKit_LibDir}) set(INCHI_LIBRARIES Inchi) include_directories(${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/) ADD_DEFINITIONS("-DTARGET_API_LIB") else(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/ichican2.c) if (INCHI_FOUND) include_directories(${INCHI_INCLUDE_DIR}) ADD_DEFINITIONS("-DTARGET_API_LIB") else (INCHI_FOUND) # system InChI is missing message(WARNING "** NO INCHI SOFTWARE FOUND\n" "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.") set(RDK_BUILD_INCHI_SUPPORT OFF) endif(INCHI_FOUND) endif(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/ichican2.c) endif(RDK_BUILD_INCHI_SUPPORT) # check whether InChI support is ON after the search if(RDK_BUILD_INCHI_SUPPORT) rdkit_library(RDInchiLib inchi.cpp SHARED LINK_LIBRARIES ${INCHI_LIBRARIES} GraphMol RDGeneral Depictor SubstructMatch SmilesParse ${Boost_THREAD_LIBRARY} ${CMAKE_THREAD_LIBS_INIT}) rdkit_headers(inchi.h DEST GraphMol) if(RDK_BUILD_PYTHON_WRAPPERS) add_subdirectory(Wrap) endif(RDK_BUILD_PYTHON_WRAPPERS) add_definitions(-DBUILD_INCHI_SUPPORT) rdkit_test(testInchi test.cpp LINK_LIBRARIES ${INCHI_LIBRARIES} RDInchiLib ${INCHI_LIBRARIES} FileParsers SmilesParse Descriptors Depictor SubstructMatch GraphMol RDGeneral DataStructs RDGeneral RDGeometryLib ${Boost_THREAD_LIBRARY} ${CMAKE_THREAD_LIBS_INIT}) endif(RDK_BUILD_INCHI_SUPPORT) if(RDK_BUILD_PYTHON_WRAPPERS) # we need an inchi.py... copy in the appropriate one if(RDK_BUILD_INCHI_SUPPORT) add_custom_command(TARGET inchi_support COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/python/inchi.py ${CMAKE_SOURCE_DIR}/rdkit/Chem/inchi.py) else(RDK_BUILD_INCHI_SUPPORT) add_custom_command(TARGET inchi_support COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/python/noinchi.py ${CMAKE_SOURCE_DIR}/rdkit/Chem/inchi.py) endif(RDK_BUILD_INCHI_SUPPORT) get_directory_property(extra_clean_files ADDITIONAL_MAKE_CLEAN_FILES) set_directory_properties(PROPERTIES ADDITIONAL_MAKE_CLEAN_FILES "${extra_clean_files};${CMAKE_SOURCE_DIR}/rdkit/Chem/inchi.py") endif(RDK_BUILD_PYTHON_WRAPPERS)
download-inchi.sh
Description: Bourne shell script
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