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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