1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
|
add_custom_target(inchi_support ALL)
if(RDK_BUILD_INCHI_SUPPORT)
if(EXISTS ${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/ichican2.c)
add_definitions(-DRDKIT_INCHI_BUILD)
rdkit_library(Inchi
src/INCHI_BASE/src/ichi_bns.c
src/INCHI_BASE/src/ichi_io.c
src/INCHI_BASE/src/ichican2.c
src/INCHI_BASE/src/ichicano.c
src/INCHI_BASE/src/ichicans.c
src/INCHI_BASE/src/ichierr.c
src/INCHI_BASE/src/ichiisot.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/ichiread.c
src/INCHI_BASE/src/ichiring.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/ichisort.c
src/INCHI_BASE/src/ichister.c
src/INCHI_BASE/src/ichitaut.c
src/INCHI_BASE/src/ikey_base26.c
src/INCHI_BASE/src/ikey_dll.c
src/INCHI_BASE/src/mol2atom.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/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
src/INCHI_API/libinchi/src/ichilnct.c
src/INCHI_API/libinchi/src/inchi_dll.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/inchi_dll_main.c
src/INCHI_API/libinchi/src/ixa/ixa_builder.c
src/INCHI_API/libinchi/src/ixa/ixa_inchikey_builder.c
src/INCHI_API/libinchi/src/ixa/ixa_mol.c
src/INCHI_API/libinchi/src/ixa/ixa_read_inchi.c
src/INCHI_API/libinchi/src/ixa/ixa_read_mol.c
src/INCHI_API/libinchi/src/ixa/ixa_status.c SHARED)
if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
set_target_properties(Inchi PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
endif()
install(TARGETS Inchi DESTINATION ${RDKit_LibDir})
include_directories(${CMAKE_CURRENT_SOURCE_DIR}/src/INCHI_BASE/src/)
ADD_DEFINITIONS("-DTARGET_API_LIB")
endif()
if (CMAKE_CXX_COMPILER_ID MATCHES "Clang")
set(CMAKE_C_FLAGS "${CMAKE_C_FLAGS} -Wno-parentheses -Wno-logical-op-parentheses")
endif()
add_definitions(-DRDKIT_RDINCHILIB_BUILD)
rdkit_library(RDInchiLib inchi.cpp SHARED LINK_LIBRARIES ${INCHI_LIBRARIES}
GraphMol RDGeneral Depictor SubstructMatch SmilesParse
${RDKit_THREAD_LIBS})
rdkit_headers(inchi.h DEST GraphMol)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
endif(RDK_BUILD_PYTHON_WRAPPERS)
add_definitions(-DRDK_BUILD_INCHI_SUPPORT)
rdkit_test(testInchi test.cpp
LINK_LIBRARIES
${INCHI_LIBRARIES}
RDInchiLib ${INCHI_LIBRARIES}
FileParsers SmilesParse Descriptors Depictor SubstructMatch GraphMol
RDGeneral DataStructs RDGeneral RDGeometryLib
${RDKit_THREAD_LIBS})
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)
|
