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
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
|
include(BoostUtils)
IF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
# Mac OS X specific code
set(RDKit_VERSION "${RDKit_Year}.${RDKit_Month}")
ELSE(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
set(RDKit_VERSION "${RDKit_ABI}.${RDKit_Year}.${RDKit_Month}")
ENDIF(${CMAKE_SYSTEM_NAME} MATCHES "Darwin")
set(RDKit_VERSION "${RDKit_VERSION}.${RDKit_Revision}${RDKit_RevisionModifier}")
set(RDKit_RELEASENAME "${RDKit_Year}.${RDKit_Month}.${RDKit_Revision}${RDKit_RevisionModifier}")
set(compilerID "${CMAKE_CXX_COMPILER_ID}")
set(systemAttribute "")
if(MINGW)
set(systemAttribute "MINGW")
endif(MINGW)
if(UNIX)
set(systemAttribute "UNIX")
endif(UNIX)
if(CMAKE_SIZEOF_VOID_P EQUAL 4)
set(bit3264 "32-bit")
else()
set(bit3264 "64-bit")
endif()
set(RDKit_BUILDNAME "${CMAKE_SYSTEM_NAME}|${CMAKE_SYSTEM_VERSION}|${systemAttribute}|${compilerID}|${bit3264}")
set(RDKit_EXPORTED_TARGETS rdkit-targets)
set(RDKitPython_EXPORTED_TARGETS rdkitpython-targets)
macro(rdkit_library)
PARSE_ARGUMENTS(RDKLIB
"LINK_LIBRARIES;DEST"
"SHARED"
${ARGN})
CAR(RDKLIB_NAME ${RDKLIB_DEFAULT_ARGS})
CDR(RDKLIB_SOURCES ${RDKLIB_DEFAULT_ARGS})
# select the export and component name for the installed library
set(exportName ${RDKit_EXPORTED_TARGETS})
set(sharedLibComponent runtime)
set(staticLibComponent dev)
foreach(linkLib ${RDKLIB_LINK_LIBRARIES})
if("${linkLib}" STREQUAL "rdkit_py_base")
set(exportName ${RDKitPython_EXPORTED_TARGETS})
set(sharedLibComponent python)
set(staticLibComponent python)
break()
endif()
endforeach()
if((MSVC AND (NOT RDK_INSTALL_DLLS_MSVC)) OR (WIN32 AND RDK_INSTALL_STATIC_LIBS))
add_library(${RDKLIB_NAME} ${RDKLIB_SOURCES})
target_link_libraries(${RDKLIB_NAME} PUBLIC rdkit_base)
if(RDK_INSTALL_DEV_COMPONENT)
INSTALL(TARGETS ${RDKLIB_NAME} EXPORT ${exportName}
DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST}
COMPONENT ${staticLibComponent})
endif(RDK_INSTALL_DEV_COMPONENT)
else()
# we're going to always build in shared mode since we
# need exceptions to be (correctly) catchable across
# boundaries. As of now (June 2010), this doesn't work
# with g++ unless libraries are shared.
add_library(${RDKLIB_NAME} SHARED ${RDKLIB_SOURCES})
target_link_libraries(${RDKLIB_NAME} PUBLIC rdkit_base)
INSTALL(TARGETS ${RDKLIB_NAME} EXPORT ${exportName}
DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST}
COMPONENT ${sharedLibComponent})
if(RDK_INSTALL_STATIC_LIBS)
add_library(${RDKLIB_NAME}_static ${RDKLIB_SOURCES})
set(skipNext FALSE)
foreach(linkLib ${RDKLIB_LINK_LIBRARIES})
if(skipNext)
set(skipNext FALSE)
continue()
endif()
if("${linkLib}" STREQUAL "rdkit_py_base")
# rdkit_py_base is an interface target, keep it as-is
target_link_libraries(${RDKLIB_NAME}_static PUBLIC "${linkLib}")
continue()
elseif(TARGET "${linkLib}")
get_target_property(linkLib_IMPORTED "${linkLib}" IMPORTED)
if (linkLib_IMPORTED)
# linkLib is an imported target: use it as-is
target_link_libraries(${RDKLIB_NAME}_static PUBLIC "${linkLib}")
continue()
endif()
elseif(EXISTS "${linkLib}")
# linkLib is a file, so keep it as-is
target_link_libraries(${RDKLIB_NAME}_static PUBLIC "${linkLib}")
continue()
# cmake prepends the special keywords debug, optimized, general
# before the library name depending on whether they should be
# linked in Debug, Release or generic builds. Therefore we need
# to skip those, and also skip the library that follows if it
# is not relevant for the current build type
elseif ("${linkLib}" STREQUAL "debug")
if (NOT CMAKE_BUILD_TYPE STREQUAL "Debug")
set(skipNext TRUE)
endif()
continue()
elseif ("${linkLib}" STREQUAL "optimized")
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
set(skipNext TRUE)
endif()
continue()
elseif ("${linkLib}" STREQUAL "general")
continue()
endif()
# We haven't seen linkLib yet. This probably means it is a target
# we will be creating at some point (if not, then we are missing a find_package).
# Add the "_static" suffix to link against its static variant
target_link_libraries(${RDKLIB_NAME}_static PUBLIC "${linkLib}_static")
endforeach()
target_link_libraries(${RDKLIB_NAME}_static PUBLIC rdkit_base)
if(RDK_INSTALL_DEV_COMPONENT)
INSTALL(TARGETS ${RDKLIB_NAME}_static EXPORT ${exportName}
DESTINATION ${RDKit_LibDir}/${RDKLIB_DEST}
COMPONENT ${staticLibComponent})
endif(RDK_INSTALL_DEV_COMPONENT)
set_target_properties(${RDKLIB_NAME}_static PROPERTIES
OUTPUT_NAME "RDKit${RDKLIB_NAME}_static")
endif(RDK_INSTALL_STATIC_LIBS)
endif()
IF(RDKLIB_LINK_LIBRARIES)
target_link_libraries(${RDKLIB_NAME} PUBLIC ${RDKLIB_LINK_LIBRARIES})
ENDIF(RDKLIB_LINK_LIBRARIES)
if((NOT MSVC) OR RDK_INSTALL_DLLS_MSVC)
set_target_properties(${RDKLIB_NAME} PROPERTIES
OUTPUT_NAME "RDKit${RDKLIB_NAME}"
VERSION "${RDKit_ABI}.${RDKit_Year}.${RDKit_Month}.${RDKit_Revision}"
VERSION ${RDKit_VERSION}
SOVERSION ${RDKit_ABI} )
endif()
set_target_properties(${RDKLIB_NAME} PROPERTIES
ARCHIVE_OUTPUT_DIRECTORY ${RDK_ARCHIVE_OUTPUT_DIRECTORY}
RUNTIME_OUTPUT_DIRECTORY ${RDK_RUNTIME_OUTPUT_DIRECTORY}
LIBRARY_OUTPUT_DIRECTORY ${RDK_LIBRARY_OUTPUT_DIRECTORY})
endmacro(rdkit_library)
macro(rdkit_headers)
if (NOT RDK_INSTALL_INTREE)
PARSE_ARGUMENTS(RDKHDR
"DEST"
""
${ARGN})
# RDKHDR_DEFAULT_ARGS -> RDKHDR_DEST
if(RDK_INSTALL_DEV_COMPONENT)
install(FILES ${RDKHDR_DEFAULT_ARGS}
DESTINATION ${RDKit_HdrDir}/${RDKHDR_DEST}
COMPONENT dev )
endif(RDK_INSTALL_DEV_COMPONENT)
endif(NOT RDK_INSTALL_INTREE)
endmacro(rdkit_headers)
macro(rdkit_python_extension)
PARSE_ARGUMENTS(RDKPY
"LINK_LIBRARIES;DEPENDS;DEST"
""
${ARGN})
CAR(RDKPY_NAME ${RDKPY_DEFAULT_ARGS})
CDR(RDKPY_SOURCES ${RDKPY_DEFAULT_ARGS})
if(RDK_BUILD_PYTHON_WRAPPERS)
Python3_add_library(${RDKPY_NAME} MODULE ${RDKPY_SOURCES})
set_target_properties(${RDKPY_NAME} PROPERTIES PREFIX "")
if(WIN32)
set_target_properties(${RDKPY_NAME} PROPERTIES SUFFIX ".pyd"
LIBRARY_OUTPUT_DIRECTORY
${RDK_PYTHON_OUTPUT_DIRECTORY}/${RDKPY_DEST})
else(WIN32)
set_target_properties(${RDKPY_NAME} PROPERTIES
LIBRARY_OUTPUT_DIRECTORY
${RDK_PYTHON_OUTPUT_DIRECTORY}/${RDKPY_DEST})
endif(WIN32)
target_link_libraries(${RDKPY_NAME} PUBLIC ${RDKPY_LINK_LIBRARIES}
RDBoost rdkit_py_base rdkit_base )
if("${PYTHON_LDSHARED}" STREQUAL "")
else()
set_target_properties(${RDKPY_NAME} PROPERTIES LINK_FLAGS ${PYTHON_LDSHARED})
endif()
INSTALL(TARGETS ${RDKPY_NAME}
LIBRARY DESTINATION ${RDKit_PythonDir}/${RDKPY_DEST} COMPONENT python)
endif(RDK_BUILD_PYTHON_WRAPPERS)
endmacro(rdkit_python_extension)
macro(rdkit_test)
PARSE_ARGUMENTS(RDKTEST
"LINK_LIBRARIES;DEPENDS;DEST"
""
${ARGN})
CAR(RDKTEST_NAME ${RDKTEST_DEFAULT_ARGS})
CDR(RDKTEST_SOURCES ${RDKTEST_DEFAULT_ARGS})
if(RDK_BUILD_CPP_TESTS)
add_executable(${RDKTEST_NAME} ${RDKTEST_SOURCES})
target_link_libraries(${RDKTEST_NAME} ${RDKTEST_LINK_LIBRARIES})
add_test(${RDKTEST_NAME} ${EXECUTABLE_OUTPUT_PATH}/${RDKTEST_NAME})
endif(RDK_BUILD_CPP_TESTS)
endmacro(rdkit_test)
macro(rdkit_catch_test)
PARSE_ARGUMENTS(RDKTEST
"LINK_LIBRARIES;DEPENDS;DEST"
""
${ARGN})
CAR(RDKTEST_NAME ${RDKTEST_DEFAULT_ARGS})
CDR(RDKTEST_SOURCES ${RDKTEST_DEFAULT_ARGS})
if(RDK_BUILD_CPP_TESTS)
add_executable(${RDKTEST_NAME} ${RDKTEST_SOURCES})
target_link_libraries(${RDKTEST_NAME} PRIVATE rdkitCatch ${RDKTEST_LINK_LIBRARIES} Catch2::Catch2)
add_test(${RDKTEST_NAME} ${EXECUTABLE_OUTPUT_PATH}/${RDKTEST_NAME})
endif(RDK_BUILD_CPP_TESTS)
endmacro(rdkit_catch_test)
macro(add_pytest)
PARSE_ARGUMENTS(PYTEST
"LINK_LIBRARIES;DEPENDS;DEST"
""
${ARGN})
CAR(PYTEST_NAME ${PYTEST_DEFAULT_ARGS})
CDR(PYTEST_SOURCES ${PYTEST_DEFAULT_ARGS})
if(RDK_BUILD_PYTHON_WRAPPERS)
add_test(${PYTEST_NAME} ${Python3_EXECUTABLE}
${PYTEST_SOURCES})
SET(RDKIT_PYTEST_CACHE "${PYTEST_NAME};${RDKIT_PYTEST_CACHE}" CACHE INTERNAL "Global list of python tests")
endif(RDK_BUILD_PYTHON_WRAPPERS)
endmacro(add_pytest)
function(add_jupytertest testname workingdir notebook)
if(RDK_BUILD_PYTHON_WRAPPERS AND RDK_NBVAL_AVAILABLE)
add_test(NAME ${testname} COMMAND ${Python3_EXECUTABLE} -m pytest --nbval ${notebook}
WORKING_DIRECTORY ${workingdir} )
SET(RDKIT_JUPYTERTEST_CACHE "${testname};${RDKIT_JUPYTERTEST_CACHE}" CACHE INTERNAL "Global list of jupyter tests")
endif()
endfunction(add_jupytertest)
function(add_pythonpytest testname workingdir)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_test(NAME ${testname} COMMAND ${Python3_EXECUTABLE} -m pytest
WORKING_DIRECTORY ${workingdir} )
SET(RDKIT_PYTHONTEST_CACHE "${testname};${RDKIT_PYTHONTEST_CACHE}" CACHE INTERNAL "Global list of pytest tests")
endif()
endfunction(add_pythonpytest)
function(computeMD5 target md5chksum)
execute_process(COMMAND ${CMAKE_COMMAND} -E md5sum ${target} OUTPUT_VARIABLE md5list)
string(REGEX REPLACE "([a-z0-9]+)" "\\1;" md5list "${md5list}")
list(GET md5list 0 md5)
set(${md5chksum} ${md5} PARENT_SCOPE)
endfunction(computeMD5)
function(downloadAndCheckMD5 url target md5chksum)
if ("${url}" STREQUAL "")
return()
endif()
get_filename_component(targetDir ${target} PATH)
message("Downloading ${url}...")
file(DOWNLOAD "${url}" "${target}"
STATUS status)
# CMake < 2.8.10 does not seem to support HTTPS out of the box
# and since SourceForge redirects to HTTPS, the CMake download fails
# so we try to use Powershell (Windows) or system curl (Unix, OS X) if available
if (NOT status EQUAL 0)
if(WIN32)
execute_process(COMMAND powershell -Command "(New-Object Net.WebClient).DownloadFile('${url}', '${target}')")
else(WIN32)
execute_process(COMMAND curl -L "${url}" -o ${target} WORKING_DIRECTORY ${targetDir})
endif(WIN32)
endif()
if (NOT EXISTS ${target})
MESSAGE(FATAL_ERROR "The download of ${url} failed.")
endif()
if (NOT "${md5chksum}" STREQUAL "")
computeMD5(${target} md5)
if (NOT md5 STREQUAL ${md5chksum})
MESSAGE(FATAL_ERROR "The md5 checksum for ${target} is incorrect; expected: ${md5chksum}, found: ${md5}")
endif()
endif()
endfunction(downloadAndCheckMD5)
function(createExportTestHeaders)
file(GLOB_RECURSE cmakeLists LIST_DIRECTORIES false
${CMAKE_SOURCE_DIR}/CMakeLists.txt)
set(exportLibs "")
foreach(cmakeList ${cmakeLists})
file(STRINGS ${cmakeList} rdkitLibraryItems REGEX "rdkit_library[ ]*\\([ ]*[^ ]+.*$")
if (NOT "${rdkitLibraryItems}" STREQUAL "")
foreach (rdkitLibrary ${rdkitLibraryItems})
string(REGEX REPLACE "^[ ]*rdkit_library[ ]*\\([ ]*([^ ]+).*$" "\\1" libName "${rdkitLibrary}")
list(APPEND exportLibs "${libName}")
endforeach()
endif()
endforeach()
list(REMOVE_DUPLICATES exportLibs)
list(SORT exportLibs)
set(exportPath "Code/RDGeneral/export.h")
file(WRITE "${CMAKE_BINARY_DIR}/${exportPath}.tmp"
"// auto-generated export definition header\n"
"#pragma once\n"
"#include <RDGeneral/RDExportMacros.h>\n")
set(testPath "Code/RDGeneral/test.h")
file(WRITE "${CMAKE_BINARY_DIR}/${testPath}.tmp"
"// auto-generated header to be imported in all cpp tests\n"
"#pragma once\n")
foreach(exportLib ${exportLibs})
string(TOUPPER "${exportLib}" exportLib)
file(APPEND "${CMAKE_BINARY_DIR}/${exportPath}.tmp"
"\n"
"// RDKIT_${exportLib}_EXPORT definitions\n"
"#ifdef RDKIT_${exportLib}_BUILD\n"
"#define RDKIT_${exportLib}_EXPORT RDKIT_EXPORT_API\n"
"#else\n"
"#define RDKIT_${exportLib}_EXPORT RDKIT_IMPORT_API\n"
"#endif\n"
"// RDKIT_${exportLib}_EXPORT end definitions\n")
file(APPEND "${CMAKE_BINARY_DIR}/${testPath}.tmp"
"\n"
"#ifdef RDKIT_${exportLib}_BUILD\n"
"#undef RDKIT_${exportLib}_BUILD\n"
"#endif\n")
endforeach()
file(APPEND "${CMAKE_BINARY_DIR}/${exportPath}.tmp"
"\n"
"/*\n"
" * Do not dll export/import to export queries (it will mess up with the\n"
" * templates), but make sure it is visible for *nix\n"
" */\n"
"// RDKIT_QUERY_EXPORT definitions\n"
"#if defined(RDKIT_DYN_LINK) && defined(WIN32) && defined(BOOST_HAS_DECLSPEC)\n"
"#define RDKIT_QUERY_EXPORT\n"
"#else\n"
"#define RDKIT_QUERY_EXPORT RDKIT_GRAPHMOL_EXPORT\n"
"#endif\n"
"// RDKIT_QUERY_EXPORT end definitions\n")
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different
"${CMAKE_BINARY_DIR}/${exportPath}.tmp" "${CMAKE_SOURCE_DIR}/${exportPath}")
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_if_different
"${CMAKE_BINARY_DIR}/${testPath}.tmp" "${CMAKE_SOURCE_DIR}/${testPath}")
endfunction(createExportTestHeaders)
function(patchCoordGenMaeExportHeaders keyword path)
file(APPEND "${path}"
"// appended by CMake patchCoordGenMaeExportHeaders\n"
"#if !defined(RDKIT_DYN_LINK) || defined(SWIG)\n"
"#ifdef EXPORT_${keyword}\n"
"#undef EXPORT_${keyword}\n"
"#endif\n"
"#define EXPORT_${keyword}\n"
"#endif\n"
"#ifndef SWIG\n"
"#ifdef _MSC_VER\n"
"#pragma warning(disable:4251)\n"
"#pragma warning(disable:4275)\n"
"#endif\n"
"#endif\n")
endfunction(patchCoordGenMaeExportHeaders)
|
