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Cleanup some cmake dependencies (#3077)

Browse Source 
* change minimal cmake version to a consistent 3.5

* progress towards a cleanup

* get the basic python deps working

* two more libs

* another round of changes
all tests pass at this point

* next round of changes
all tests pass at this point

* close to done
all tests pass

* very close

* almost done

* shift the RDBoost dependencies around a bit

* remove an extraneous python linkage
this is trying to get the mac builds working again

* Only link to python if it was built shared (#3091)

* change in response to review

Co-Authored-By: Ric <ricrogz@users.noreply.github.com>

* move that suppression of the maybe-uninitialized warning to BoostStartInclude.h

Co-authored-by: Brian Kelley <fustigator@gmail.com>
Co-authored-by: Ric <ricrogz@users.noreply.github.com>
This commit is contained in:
Greg Landrum
2020-04-17 14:34:23 +02:00
committed by GitHub
parent ce3cb8455b
commit 45bf58754a
103 changed files with 252 additions and 385 deletions
Download Patch File Download Diff File Expand all files Collapse all files

38
CMakeLists.txt
View File

@@ -1,4 +1,4 @@
cmake_minimum_required(VERSION 3.1)
cmake_minimum_required(VERSION 3.5)
project (RDKit)
@@ -216,7 +216,6 @@ endif(MSVC)
# extra boost versions
if(MSVC)
# FIX: do we still need this?
SET(Boost_ADDITIONAL_VERSIONS "1.48" "1.48.0" "1.45" "1.45.0" "1.44" "1.44.0" "1.43" "1.43.0" "1.42" "1.42.0" "1.41" "1.41.0" "1.40" "1.40.0")
target_compile_definitions(rdkit_base INTERFACE "-DBOOST_ALL_NO_LIB")
endif(MSVC)
@@ -225,6 +224,8 @@ if(RDK_BUILD_INCHI_SUPPORT)
endif(RDK_BUILD_INCHI_SUPPORT)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_library(rdkit_py_base INTERFACE)
#-------
# pull in python:
find_package(PythonInterp)
@@ -238,6 +239,19 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
find_package(PythonLibs)
target_include_directories(rdkit_base INTERFACE ${PYTHON_INCLUDE_DIR})
# determine linkage of python
execute_process(
COMMAND
${PYTHON_EXECUTABLE} -c "from distutils import sysconfig; print(sysconfig.get_config_var('Py_ENABLE_SHARED'))"
OUTPUT_VARIABLE Py_ENABLE_SHARED
OUTPUT_STRIP_TRAILING_WHITESPACE
)
if(WIN32 OR "${Py_ENABLE_SHARED}" STREQUAL "1")
target_link_libraries(rdkit_py_base INTERFACE ${PYTHON_LIBRARIES} )
endif()
find_package(NumPy REQUIRED)
target_include_directories(rdkit_base INTERFACE ${PYTHON_NUMPY_INCLUDE_PATH})
@@ -251,18 +265,20 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
list(APPEND Boost_Python_Names "python${PYTHON_VERSION_MAJOR}${PYTHON_VERSION_MINOR}")
# Try each potential boost-python name until one works
foreach(Boost_Python_Lib ${Boost_Python_Names})
find_package(Boost 1.56.0 COMPONENTS "${Boost_Python_Lib}" QUIET)
foreach(Boost_Python_LibN ${Boost_Python_Names})
find_package(Boost 1.56.0 COMPONENTS "${Boost_Python_LibN}" QUIET)
if(Boost_FOUND)
set(Boost_Python_Lib ${Boost_Python_LibN})
break()
endif()
endforeach()
# Finally just try "python" and hope it is a compatible version
if(NOT Boost_FOUND)
find_package(Boost 1.56.0 COMPONENTS python REQUIRED)
set(Boost_Python_Lib "python")
endif()
target_link_libraries(rdkit_py_base INTERFACE Boost::${Boost_Python_Lib})
if(RDK_INSTALL_INTREE)
set(RDKit_PythonDir "${CMAKE_SOURCE_DIR}/rdkit")
@@ -301,13 +317,6 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
endif(RDK_INSTALL_INTREE)
# determine linkage of python
execute_process(
COMMAND
${PYTHON_EXECUTABLE} -c "from distutils import sysconfig; print(sysconfig.get_config_var('Py_ENABLE_SHARED'))"
OUTPUT_VARIABLE Py_ENABLE_SHARED
OUTPUT_STRIP_TRAILING_WHITESPACE
)
if(NOT WIN32)
# See https://bugs.python.org/msg277944
# The "command to create shared modules". Used as variable in the "Makefile (and similar) templates to build python modules"
@@ -323,6 +332,10 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
message("PYTHON Py_ENABLE_SHARED: ${Py_ENABLE_SHARED}")
message("PYTHON USING LINK LINE: ${PYTHON_LDSHARED}")
endif()
install(TARGETS rdkit_py_base EXPORT ${RDKit_EXPORTED_TARGETS}
COMPONENT dev )
else(RDK_BUILD_PYTHON_WRAPPERS)
find_package(Boost 1.56.0 REQUIRED)
endif(RDK_BUILD_PYTHON_WRAPPERS)
@@ -351,6 +364,7 @@ if(RDK_BUILD_THREADSAFE_SSS)
if(RDK_TEST_MULTITHREADED)
target_compile_definitions(rdkit_base INTERFACE "-DRDK_TEST_MULTITHREADED")
endif()
target_link_libraries(rdkit_base INTERFACE Threads::Threads)
else()
if(RDK_TEST_MULTITHREADED)
message("RDK_TEST_MULTITHREADED does not make sense without RD_BUILD_THREADSAFE_SSS, disabling it.")

2
Code/ChemicalFeatures/CMakeLists.txt
View File

@@ -7,7 +7,7 @@ rdkit_headers(ChemicalFeature.h
FreeChemicalFeature.h DEST ChemicalFeatures)
rdkit_test(testChemicalFeatures testChemicalFeatures.cpp
LINK_LIBRARIES ChemicalFeatures RDGeneral)
LINK_LIBRARIES ChemicalFeatures)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/ChemicalFeatures/Wrap/CMakeLists.txt
View File

@@ -3,7 +3,7 @@ rdkit_python_extension(rdChemicalFeatures
rdChemicalFeatures.cpp FreeChemicalFeature.cpp
DEST Chem
LINK_LIBRARIES
ChemicalFeatures GraphMol RDGeometryLib RDGeneral RDBoost)
ChemicalFeatures GraphMol)
add_pytest(pyFeatures ${CMAKE_CURRENT_SOURCE_DIR}/testFeatures.py)

2
Code/DataManip/MetricMatrixCalc/Wrap/CMakeLists.txt
View File

@@ -1,7 +1,7 @@
rdkit_python_extension(rdMetricMatrixCalc rdMetricMatrixCalc.cpp
DEST DataManip/Metric
LINK_LIBRARIES
RDGeneral DataStructs RDBoost)
DataStructs)
add_pytest(pyMatCalc ${CMAKE_CURRENT_SOURCE_DIR}/testMatricCalc.py)

6
Code/DataStructs/CMakeLists.txt
View File

@@ -27,13 +27,13 @@ rdkit_headers(base64.h
DEST DataStructs)
rdkit_test(testDataStructs testDatastructs.cpp
LINK_LIBRARIES DataStructs RDGeneral)
LINK_LIBRARIES DataStructs )
rdkit_test(testFPB testFPB.cpp
LINK_LIBRARIES DataStructs RDGeneral)
LINK_LIBRARIES DataStructs )
rdkit_test(testMultiFPB testMultiFPB.cpp
LINK_LIBRARIES DataStructs RDGeneral)
LINK_LIBRARIES DataStructs )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/DataStructs/Wrap/CMakeLists.txt
View File

@@ -6,7 +6,7 @@ rdkit_python_extension(cDataStructs
wrap_Utils.cpp
DEST DataStructs
LINK_LIBRARIES
RDGeneral DataStructs RDBoost)
DataStructs)
add_pytest(pyBV
${CMAKE_CURRENT_SOURCE_DIR}/testBV.py)

2
Code/Demos/RDKit/GettingStarted/CMakeLists.txt
View File

@@ -1,4 +1,4 @@
cmake_minimum_required (VERSION 2.6)
cmake_minimum_required (VERSION 3.5)
project (GettingStartedDemo)
find_package (RDKit 1.2011.09 REQUIRED)

2
Code/DistGeom/CMakeLists.txt
View File

@@ -16,7 +16,7 @@ rdkit_headers(BoundsMatrix.h
TriangleSmooth.h DEST DistGeom)
rdkit_test(testDistGeom testDistGeom.cpp
LINK_LIBRARIES DistGeometry EigenSolvers ForceField ForceFieldHelpers Optimizer RDGeneral RDGeometryLib )
LINK_LIBRARIES DistGeometry )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/DistGeom/Wrap/CMakeLists.txt
View File

@@ -1,7 +1,7 @@
remove_definitions(-DRDKIT_DISTGEOMETRY_BUILD)
rdkit_python_extension(DistGeom DistGeom.cpp
DEST DistanceGeometry
LINK_LIBRARIES DistGeometry EigenSolvers ForceField ForceFieldHelpers Optimizer RDGeneral RDGeometryLib RDBoost )
LINK_LIBRARIES DistGeometry )
add_pytest(pyDistGeom ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

5
Code/ForceField/MMFF/CMakeLists.txt
View File

@@ -8,7 +8,6 @@ if(RDK_TEST_MMFF_COMPLIANCE)
endif()
rdkit_test(testMMFFForceField testMMFFForceField.cpp
LINK_LIBRARIES
DistGeomHelpers DistGeometry ForceFieldHelpers ForceField
FileParsers MolTransforms SmilesParse SubstructMatch MolAlign
Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
DistGeomHelpers ForceFieldHelpers
FileParsers MolTransforms SmilesParse SubstructMatch MolAlign )
endif(RDK_TEST_MMFF_COMPLIANCE)

5
Code/ForceField/UFF/CMakeLists.txt
View File

@@ -1,4 +1,3 @@
rdkit_test(testUFFForceField testUFFForceField.cpp
LINK_LIBRARIES ForceField Optimizer RDGeometryLib RDGeneral
EigenSolvers SmilesParse SubstructMatch GraphMol
FileParsers MolTransforms ForceFieldHelpers ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES ForceFieldHelpers SmilesParse SubstructMatch
FileParsers MolTransforms )

3
Code/ForceField/Wrap/CMakeLists.txt
View File

@@ -1,6 +1,5 @@
remove_definitions(-DRDKIT_FORCEFIELD_BUILD)
rdkit_python_extension(rdForceField ForceField.cpp
DEST ForceField
LINK_LIBRARIES GraphMol ForceField ForceFieldHelpers Optimizer
RDGeneral RDGeometryLib RDBoost)
LINK_LIBRARIES ForceFieldHelpers )
add_pytest(pyForceFieldConstraints ${CMAKE_CURRENT_SOURCE_DIR}/testConstraints.py)

6
Code/Geometry/CMakeLists.txt
View File

@@ -14,10 +14,10 @@ rdkit_headers(Grid3D.h
UniformGrid3D.h
Utils.h DEST Geometry)
rdkit_test(testTransforms testTransforms.cpp LINK_LIBRARIES RDGeometryLib DataStructs RDGeneral )
rdkit_test(testGrid testGrid.cpp LINK_LIBRARIES RDGeometryLib DataStructs RDGeneral )
rdkit_test(testTransforms testTransforms.cpp LINK_LIBRARIES RDGeometryLib )
rdkit_test(testGrid testGrid.cpp LINK_LIBRARIES RDGeometryLib)
rdkit_catch_test(geometryTestsCatch catch_tests.cpp
LINK_LIBRARIES RDGeometryLib RDGeneral)
LINK_LIBRARIES RDGeometryLib)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/Geometry/Wrap/CMakeLists.txt
View File

@@ -2,7 +2,7 @@ remove_definitions(-DRDKIT_RDGEOMETRYLIB_BUILD)
rdkit_python_extension(rdGeometry
Point.cpp UniformGrid3D.cpp rdGeometry.cpp
DEST Geometry
LINK_LIBRARIES RDGeometryLib DataStructs RDGeneral RDBoost)
LINK_LIBRARIES RDGeometryLib)
add_pytest(testPyGeometry ${CMAKE_CURRENT_SOURCE_DIR}/testGeometry.py)

36
Code/GraphMol/CMakeLists.txt
View File

@@ -10,11 +10,7 @@ rdkit_library(GraphMol
Renumber.cpp AdjustQuery.cpp Resonance.cpp StereoGroup.cpp
new_canon.cpp SubstanceGroup.cpp
SHARED
LINK_LIBRARIES RDGeometryLib RDGeneral
${RDKit_THREAD_LIBS} )
target_link_libraries(GraphMol PUBLIC ${RDKit_THREAD_LIBS})
LINK_LIBRARIES RDGeometryLib RDGeneral )
if(RDK_USE_URF)
target_link_libraries(GraphMol PUBLIC ${RDK_URF_LIBS})
endif()
@@ -111,46 +107,46 @@ add_subdirectory(ScaffoldNetwork)
rdkit_test(graphmolTest1 test1.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol
RDGeometryLib RDGeneral SubstructMatch ForceFieldHelpers ForceField)
SubstructMatch ForceFieldHelpers ForceField)
rdkit_test(graphmolcpTest cptest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolcpTest cptest.cpp LINK_LIBRARIES SmilesParse GraphMol)
rdkit_test(graphmolqueryTest querytest.cpp LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolqueryTest querytest.cpp LINK_LIBRARIES SubstructMatch SmilesParse GraphMol)
rdkit_test(graphmolMolOpsTest molopstest.cpp
LINK_LIBRARIES SubstructMatch FileParsers
SmilesParse GraphMol RDGeometryLib RDGeneral)
SmilesParse GraphMol )
rdkit_test(graphmoltestChirality testChirality.cpp
LINK_LIBRARIES SmilesParse FileParsers
GraphMol RDGeometryLib RDGeneral)
GraphMol )
rdkit_test(graphmoltestPickler testPickler.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol )
rdkit_test(graphmoltestPicklerGlobalSetting testPicklerGlobalSettings.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol )
rdkit_test(graphmolIterTest itertest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolIterTest itertest.cpp LINK_LIBRARIES SmilesParse GraphMol )
rdkit_test(hanoiTest hanoitest.cpp LINK_LIBRARIES
SubstructMatch SmilesParse FileParsers GraphMol
RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
)
rdkit_test(graphmolMemTest1 memtest1.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolMemTest1 memtest1.cpp LINK_LIBRARIES SmilesParse GraphMol )
rdkit_test(resMolSupplierTest resMolSupplierTest.cpp
LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
LINK_LIBRARIES SmilesParse GraphMol SubstructMatch FileParsers)
rdkit_test(molBundleTest testMolBundle.cpp
LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
LINK_LIBRARIES SmilesParse GraphMol SubstructMatch FileParsers)
rdkit_test(testSGroup testSGroup.cpp LINK_LIBRARIES FileParsers GraphMol)
rdkit_test(test-valgrind test-valgrind.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeneral)
rdkit_test(test-valgrind test-valgrind.cpp LINK_LIBRARIES SmilesParse GraphMol )
rdkit_catch_test(graphmolTestsCatch catch_graphmol.cpp catch_main.cpp
LINK_LIBRARIES SubstructMatch FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral)
LINK_LIBRARIES SubstructMatch FileParsers SmilesParse GraphMol )
rdkit_catch_test(graphmolSGroupCatch catch_sgroups.cpp catch_main.cpp
LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
LINK_LIBRARIES SmilesParse GraphMol )

17
Code/GraphMol/ChemReactions/CMakeLists.txt
View File

@@ -20,10 +20,9 @@ rdkit_library(ChemReactions
Enumerate/Enumerate.cpp
Enumerate/EnumerationPickler.cpp
Enumerate/EvenSamplePairs.cpp
LINK_LIBRARIES
FilterCatalog Descriptors Fingerprints DataStructs Depictor
FileParsers SubstructMatch ChemTransforms ${RDKit_SERIALIZATION_LIBS})
FileParsers SubstructMatch ChemTransforms GraphMol ${RDKit_SERIALIZATION_LIBS})
rdkit_headers(Reaction.h
ReactionParser.h
@@ -46,21 +45,15 @@ rdkit_headers(Enumerate/Enumerate.h
DEST GraphMol/ChemReactions/Enumerate)
rdkit_test(testReaction testReaction.cpp LINK_LIBRARIES
ChemReactions ChemTransforms Descriptors Fingerprints
Subgraphs DataStructs FileParsers SmilesParse SubstructMatch
GraphMol RDGeneral RDGeometryLib ${RDKit_SERIALIZATION_LIBS})
ChemReactions )
rdkit_test(testReactionFingerprints testReactionFingerprints.cpp LINK_LIBRARIES
ChemReactions Descriptors Fingerprints Subgraphs DataStructs ChemTransforms FileParsers SmilesParse SubstructMatch
GraphMol RDGeneral RDGeometryLib ${RDKit_SERIALIZATION_LIBS})
ChemReactions )
rdkit_test(testEnumeration Enumerate/testEnumerate.cpp LINK_LIBRARIES
ChemReactions ChemTransforms Descriptors Fingerprints Subgraphs DataStructs FileParsers SmilesParse SubstructMatch
GraphMol RDGeneral RDGeometryLib ${RDKit_SERIALIZATION_LIBS} )
ChemReactions )
rdkit_catch_test(rxnTestCatch catch_tests.cpp LINK_LIBRARIES ChemReactions ChemTransforms Descriptors Fingerprints
Subgraphs DataStructs FileParsers SmilesParse SubstructMatch
GraphMol RDGeneral RDGeometryLib ${RDKit_SERIALIZATION_LIBS} )
rdkit_catch_test(rxnTestCatch catch_tests.cpp LINK_LIBRARIES ChemReactions )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

5
Code/GraphMol/ChemReactions/Wrap/CMakeLists.txt
View File

@@ -4,10 +4,7 @@ rdkit_python_extension(rdChemReactions
rdChemReactions.cpp
DEST Chem
LINK_LIBRARIES
ChemReactions
FilterCatalog ChemTransforms
Descriptors Fingerprints Subgraphs DataStructs Depictor FileParsers SmilesParse SubstructMatch
GraphMol Catalogs FilterCatalog RDGeneral RDGeometryLib RDBoost )
ChemReactions )
add_pytest(pyChemReactions
${CMAKE_CURRENT_SOURCE_DIR}/testReactionWrapper.py)

11
Code/GraphMol/ChemTransforms/CMakeLists.txt
View File

@@ -2,8 +2,7 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_CHEMTRANSFORMS_BUILD)
rdkit_library(ChemTransforms ChemTransforms.cpp MolFragmenter.cpp LINK_LIBRARIES
SubstructMatch SmilesParse
${RDKit_THREAD_LIBS})
GraphMol SubstructMatch SmilesParse )
rdkit_headers(ChemTransforms.h
MolFragmenter.h
@@ -12,11 +11,7 @@ rdkit_headers(ChemTransforms.h
# there's no Wrap subdirectory on the main trunk (but in "minimal" there is)..
#add_subdirectory(Wrap)
#rdkit_test(testChemTransforms testChemTransforms.cpp
# LINK_LIBRARIES ChemTransforms FileParsers SmilesParse SubstructMatch GraphMol RDGeometryLib RDGeneral )
rdkit_test(testChemTransforms testChemTransforms.cpp
LINK_LIBRARIES ChemTransforms FileParsers SmilesParse SubstructMatch
GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
LINK_LIBRARIES ChemTransforms FileParsers)
rdkit_catch_test(chemTransformsTestCatch catch_tests.cpp LINK_LIBRARIES ChemTransforms FileParsers SmilesParse
SubstructMatch GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
rdkit_catch_test(chemTransformsTestCatch catch_tests.cpp LINK_LIBRARIES ChemTransforms FileParsers)

4
Code/GraphMol/Depictor/CMakeLists.txt
View File

@@ -15,14 +15,14 @@ endif()
rdkit_library(Depictor
RDDepictor.cpp EmbeddedFrag.cpp DepictUtils.cpp
LINK_LIBRARIES ${RDK_COORDGEN_LIBS} SubstructMatch GraphMol)
LINK_LIBRARIES ${RDK_COORDGEN_LIBS} SubstructMatch GraphMol RDGeneral)
rdkit_headers(DepictUtils.h
EmbeddedFrag.h
RDDepictor.h DEST GraphMol/Depictor)
rdkit_test(testDepictor testDepictor.cpp
LINK_LIBRARIES Depictor ChemTransforms FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral )
LINK_LIBRARIES Depictor ChemTransforms FileParsers SmilesParse )
FILE(GLOB TEST_OUTPUT_FILES "${CMAKE_CURRENT_SOURCE_DIR}/test_data/*.out.sdf")
get_directory_property(extra_clean_files ADDITIONAL_MAKE_CLEAN_FILES)

2
Code/GraphMol/Depictor/Wrap/CMakeLists.txt
View File

@@ -3,6 +3,6 @@ rdkit_python_extension(rdDepictor
rdDepictor.cpp
DEST Chem
LINK_LIBRARIES
Depictor SmilesParse FileParsers SubstructMatch GraphMol RDGeometryLib RDGeneral RDBoost )
Depictor )
add_pytest(pyDepictor ${CMAKE_CURRENT_SOURCE_DIR}/testDepictor.py)

30
Code/GraphMol/Descriptors/CMakeLists.txt
View File

@@ -16,7 +16,7 @@ rdkit_library(Descriptors
USRDescriptor.cpp AtomFeat.cpp
${DESC3D_SOURCES}
LINK_LIBRARIES PartialCharges SmilesParse FileParsers Subgraphs SubstructMatch MolTransforms GraphMol
EigenSolvers ${RDKit_THREAD_LIBS})
EigenSolvers RDGeneral)
rdkit_headers(Crippen.h BCUT.h Lipinski.h
MolDescriptors.h
@@ -30,40 +30,40 @@ rdkit_headers(Crippen.h BCUT.h Lipinski.h
DEST GraphMol/Descriptors)
rdkit_test(testDescriptors test.cpp
LINK_LIBRARIES PartialCharges Descriptors FileParsers SmilesParse Subgraphs SubstructMatch MolTransforms GraphMol EigenSolvers DataStructs RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES PartialCharges Descriptors )
rdkit_test(testAUTOCORR2D testAUTOCORR2D.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testATF testATF.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
if(RDK_HAS_EIGEN)
rdkit_test(testBCUT testBCUT.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
endif(RDK_HAS_EIGEN)
if(RDK_BUILD_DESCRIPTORS3D)
rdkit_test(testEEM testEEM.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testPBF testPBF.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testRDFcustom testRDFcustom.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testRDF testRDF.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testMORSE testMORSE.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(test3D test3D.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testWHIM testWHIM.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testGETAWAY testGETAWAY.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testAUTOCORR3D testAUTOCORR3D.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors )
rdkit_test(testCoulombMat testCoulombMat.cpp
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms PartialCharges GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ForceField ForceFieldHelpers Optimizer DistGeomHelpers ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES Descriptors ForceFieldHelpers DistGeomHelpers )
endif(RDK_BUILD_DESCRIPTORS3D)

3
Code/GraphMol/Descriptors/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,7 @@ remove_definitions(-DRDKIT_DESCRIPTORS_BUILD)
rdkit_python_extension(rdMolDescriptors rdMolDescriptors.cpp
DEST Chem
LINK_LIBRARIES
LINK_LIBRARIES Descriptors PartialCharges Fingerprints FileParsers SmilesParse Subgraphs
SubstructMatch MolTransforms GraphMol EigenSolvers DataStructs RDGeneral RDGeometryLib RDBoost )
LINK_LIBRARIES Descriptors Fingerprints )
add_pytest(pyMolDescriptors ${CMAKE_CURRENT_SOURCE_DIR}/testMolDescriptors.py)
add_pytest(pyMolDescriptors3D ${CMAKE_CURRENT_SOURCE_DIR}/test3D.py)

7
Code/GraphMol/DistGeomHelpers/CMakeLists.txt
View File

@@ -2,16 +2,15 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_DISTGEOMHELPERS_BUILD)
rdkit_library(DistGeomHelpers BoundsMatrixBuilder.cpp Embedder.cpp
LINK_LIBRARIES ForceFieldHelpers DistGeometry Alignment
${RDKit_THREAD_LIBS})
LINK_LIBRARIES ForceFieldHelpers GraphMol DistGeometry Alignment
)
rdkit_headers(BoundsMatrixBuilder.h
Embedder.h DEST GraphMol/DistGeomHelpers)
rdkit_test(testDistGeomHelpers testDgeomHelpers.cpp
LINK_LIBRARIES
DistGeomHelpers DistGeometry ForceFieldHelpers ForceField
MolAlign MolTransforms FileParsers SmilesParse SubstructMatch Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
DistGeomHelpers MolAlign MolTransforms FileParsers SmilesParse SubstructMatch )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/GraphMol/DistGeomHelpers/Wrap/CMakeLists.txt
View File

@@ -5,6 +5,6 @@ rdkit_python_extension(rdDistGeom rdDistGeom.cpp
DEST Chem
LINK_LIBRARIES
LINK_LIBRARIES
DistGeomHelpers DistGeometry FileParsers MolTransforms SmilesParse SubstructMatch ForceFieldHelpers ForceField MolAlign Optimizer EigenSolvers Alignment GraphMol DataStructs RDGeometryLib RDGeneral RDBoost)
DistGeomHelpers FileParsers MolTransforms SmilesParse SubstructMatch MolAlign EigenSolvers)
add_pytest(pyDistGeomHelpers ${CMAKE_CURRENT_SOURCE_DIR}/testDistGeom.py)

5
Code/GraphMol/FMCS/CMakeLists.txt
View File

@@ -3,15 +3,14 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_FMCS_BUILD)
rdkit_library(FMCS
FMCS.cpp Seed.cpp MaximumCommonSubgraph.cpp SubstructMatchCustom.cpp
LINK_LIBRARIES Depictor FileParsers ChemTransforms SubstructMatch)
LINK_LIBRARIES Depictor SmilesParse FileParsers ChemTransforms SubstructMatch GraphMol )
rdkit_headers(FMCS.h
Graph.h
DEST GraphMol/FMCS)
rdkit_test(testFMCS testFMCS_Unit.cpp LINK_LIBRARIES
FMCS ChemTransforms Depictor FileParsers SmilesParse
GraphMol RDGeneral RDGeometryLib SubstructMatch ${RDKit_THREAD_LIBS})
FMCS )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/GraphMol/FMCS/Test/CMakeLists.txt
View File

@@ -1,2 +1,2 @@
rdkit_test(FMCStest testFMCS.cpp LINK_LIBRARIES
FMCS FileParsers SmilesParse GraphMol SubstructMatch DataStructs RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS})
FMCS )

4
Code/GraphMol/FMCS/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,6 @@ remove_definitions(-DRDKIT_FMCS_BUILD)
rdkit_python_extension(rdFMCS
rdFMCS.cpp
DEST Chem
LINK_LIBRARIES FMCS
SmilesParse SubstructMatch GraphMol DataStructs RDGeometryLib RDGeneral
RDBoost)
LINK_LIBRARIES FMCS)
add_pytest(pyFMCS ${CMAKE_CURRENT_SOURCE_DIR}/testFMCS.py)

22
Code/GraphMol/FileParsers/CMakeLists.txt
View File

@@ -56,26 +56,26 @@ rdkit_headers(FileParsers.h
DEST GraphMol/FileParsers)
rdkit_test(fileParsersTest1 test1.cpp
LINK_LIBRARIES FileParsers SmilesParse
SubstructMatch GraphMol RDGeneral RDGeometryLib ${maeparser_var})
LINK_LIBRARIES FileParsers SubstructMatch )
rdkit_test(testMolSupplier testMolSupplier.cpp
LINK_LIBRARIES FileParsers SmilesParse SubstructMatch
GraphMol RDGeneral RDGeometryLib RDStreams)
LINK_LIBRARIES FileParsers RDStreams)
rdkit_test(testMolWriter testMolWriter.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(testMolWriter testMolWriter.cpp LINK_LIBRARIES FileParsers )
rdkit_test(testTplParser testTpls.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(testTplParser testTpls.cpp LINK_LIBRARIES FileParsers )
rdkit_test(testMol2ToMol testMol2ToMol.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(testMol2ToMol testMol2ToMol.cpp LINK_LIBRARIES FileParsers )
rdkit_test(testSequence testSequence.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(testSequence testSequence.cpp LINK_LIBRARIES FileParsers )
rdkit_test(testExtendedStereoParsing testExtendedStereoParsing.cpp
LINK_LIBRARIES FileParsers Depictor GraphMol RDGeneral RDGeometryLib )
LINK_LIBRARIES FileParsers )
rdkit_catch_test(fileParsersCatchTest file_parsers_catch.cpp catch_main.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_catch_test(fileParsersCatchTest file_parsers_catch.cpp catch_main.cpp
LINK_LIBRARIES FileParsers )
rdkit_catch_test(testPropertyLists testPropertyLists.cpp catch_main.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_catch_test(testPropertyLists testPropertyLists.cpp catch_main.cpp
LINK_LIBRARIES FileParsers )

6
Code/GraphMol/FilterCatalog/CMakeLists.txt
View File

@@ -31,7 +31,7 @@ rdkit_library(FilterCatalog
FilterMatchers.cpp
FunctionalGroupHierarchy.cpp
LINK_LIBRARIES Subgraphs SubstructMatch SmilesParse
GraphMol RDGeometryLib Catalogs RDGeneral ${RDKit_SERIALIZATION_LIBS} )
GraphMol Catalogs ${RDKit_SERIALIZATION_LIBS} )
rdkit_headers(FilterCatalogEntry.h
FilterCatalog.h
@@ -45,6 +45,4 @@ add_subdirectory(Wrap)
endif()
rdkit_test(filterCatalogTest filtercatalogtest.cpp
LINK_LIBRARIES FilterCatalog
Catalogs SubstructMatch FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral
${RDKit_SERIALIZATION_LIBS})
LINK_LIBRARIES FilterCatalog SmilesParse FileParsers )

5
Code/GraphMol/FilterCatalog/Wrap/CMakeLists.txt
View File

@@ -4,9 +4,6 @@ rdkit_python_extension(rdfiltercatalog
FilterCatalog.cpp
DEST Chem
LINK_LIBRARIES
FilterCatalog
Subgraphs SubstructMatch SmilesParse Catalogs FileParsers GraphMol DataStructs
RDGeometryLib RDGeneral RDBoost
)
FilterCatalog )
add_pytest(pyFilterCatalog ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

18
Code/GraphMol/Fingerprints/CMakeLists.txt
View File

@@ -6,8 +6,8 @@ rdkit_library(Fingerprints
AtomPairs.cpp MACCS.cpp MHFP.cpp FingerprintGenerator.cpp
AtomPairGenerator.cpp MorganGenerator.cpp RDKitFPGenerator.cpp
FingerprintUtil.cpp TopologicalTorsionGenerator.cpp
LINK_LIBRARIES Subgraphs SubstructMatch SmilesParse GraphMol
${RDKit_THREAD_LIBS} )
LINK_LIBRARIES DataStructs Subgraphs SubstructMatch SmilesParse GraphMol RDGeneral
)
rdkit_headers(AtomPairs.h
Fingerprints.h
@@ -23,19 +23,15 @@ rdkit_headers(AtomPairs.h
DEST GraphMol/Fingerprints)
rdkit_test(testFingerprints test1.cpp LINK_LIBRARIES
Fingerprints FileParsers SubstructMatch SmilesParse
Subgraphs GraphMol DataStructs RDGeometryLib
RDGeneral ${RDKit_THREAD_LIBS} )
Fingerprints FileParsers )
rdkit_test(testMHFPFingerprint testMHFPFingerprint.cpp LINK_LIBRARIES
Fingerprints SmilesParse GraphMol DataStructs FileParsers
RDGeneral )
Fingerprints FileParsers )
rdkit_test(testFingerprintGenerators testFingerprintGenerators.cpp LINK_LIBRARIES
Fingerprints SmilesParse GraphMol DataStructs FileParsers
RDGeneral )
rdkit_catch_test(fpTestCatch catch_tests.cpp LINK_LIBRARIES Fingerprints SmilesParse GraphMol DataStructs FileParsers
RDGeneral)
Fingerprints FileParsers )
rdkit_catch_test(fpTestCatch catch_tests.cpp LINK_LIBRARIES Fingerprints FileParsers)
if(RDK_BUILD_PYTHON_WRAPPERS)

6
Code/GraphMol/Fingerprints/Wrap/CMakeLists.txt
View File

@@ -1,14 +1,12 @@
rdkit_python_extension(rdFingerprintGenerator
FingerprintGeneratorWrapper.cpp
DEST Chem
LINK_LIBRARIES Fingerprints
DataStructs RDGeneral RDBoost)
LINK_LIBRARIES Fingerprints )
rdkit_python_extension(rdMHFPFingerprint
MHFPWrapper.cpp
DEST Chem
LINK_LIBRARIES Fingerprints
DataStructs RDGeneral RDBoost)
LINK_LIBRARIES Fingerprints )
add_pytest(pyTestGenerator ${CMAKE_CURRENT_SOURCE_DIR}/testGenerators.py)
add_pytest(pyTestMHFP ${CMAKE_CURRENT_SOURCE_DIR}/testMHFP.py)

2
Code/GraphMol/ForceFieldHelpers/CrystalFF/CMakeLists.txt
View File

@@ -1,4 +1,4 @@
rdkit_test(testCrystalForceField testCrystalFF.cpp
LINK_LIBRARIES
ForceFieldHelpers
DistGeomHelpers DistGeometry FileParsers MolTransforms SmilesParse SubstructMatch ForceField MolAlign Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
DistGeomHelpers FileParsers MolTransforms SmilesParse )

8
Code/GraphMol/ForceFieldHelpers/MMFF/CMakeLists.txt
View File

@@ -1,9 +1,9 @@
rdkit_test(testMMFFForceFieldHelpers testMMFFHelpers.cpp
LINK_LIBRARIES
LINK_LIBRARIES
ForceFieldHelpers
DistGeomHelpers DistGeometry FileParsers MolTransforms SmilesParse SubstructMatch ForceField MolAlign Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
DistGeomHelpers FileParsers MolTransforms SmilesParse)
rdkit_test(testMMFFForceFieldHelpersMultiThread testMultiThread.cpp
LINK_LIBRARIES
LINK_LIBRARIES
ForceFieldHelpers
DistGeomHelpers DistGeometry FileParsers MolTransforms SmilesParse SubstructMatch ForceField MolAlign Optimizer EigenSolvers Alignment GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
DistGeomHelpers FileParsers MolTransforms SmilesParse)

6
Code/GraphMol/ForceFieldHelpers/UFF/CMakeLists.txt
View File

@@ -1,7 +1,5 @@
remove_definitions(-DRDKIT_FORCEFIELDHELPERS_BUILD)
rdkit_test(testUFFForceFieldHelpers testUFFHelpers.cpp
LINK_LIBRARIES
LINK_LIBRARIES
ForceFieldHelpers
DistGeomHelpers DistGeometry FileParsers MolTransforms SmilesParse
SubstructMatch ForceField MolAlign Optimizer EigenSolvers Alignment
GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
DistGeomHelpers FileParsers MolTransforms SmilesParse)

4
Code/GraphMol/ForceFieldHelpers/Wrap/CMakeLists.txt
View File

@@ -2,9 +2,7 @@ remove_definitions(-DRDKIT_FORCEFIELDHELPERS_BUILD)
rdkit_python_extension(rdForceFieldHelpers rdForceFields.cpp
DEST Chem
LINK_LIBRARIES
ForceFieldHelpers
SmilesParse SubstructMatch GraphMol ForceField Optimizer RDGeometryLib RDGeneral DataStructs
RDBoost)
ForceFieldHelpers )
add_pytest(pyForceFieldHelpers ${CMAKE_CURRENT_SOURCE_DIR}/testHelpers.py)

4
Code/GraphMol/FragCatalog/CMakeLists.txt
View File

@@ -4,7 +4,7 @@ add_definitions(-DRDKIT_FRAGCATALOG_BUILD)
rdkit_library(FragCatalog
FragCatalogUtils.cpp FragCatGenerator.cpp FragCatalogEntry.cpp
FragCatParams.cpp FragFPGenerator.cpp
LINK_LIBRARIES Subgraphs SubstructMatch SmilesParse Catalogs GraphMol RDGeometryLib RDGeneral )
LINK_LIBRARIES Subgraphs SubstructMatch SmilesParse Catalogs GraphMol RDGeneral )
rdkit_headers(FragCatalogEntry.h
FragCatalogUtils.h
@@ -12,7 +12,7 @@ rdkit_headers(FragCatalogEntry.h
FragCatParams.h
FragFPGenerator.h DEST GraphMol/FragCatalog)
rdkit_test(testFragCatalog test1.cpp LINK_LIBRARIES FragCatalog Subgraphs SubstructMatch SmilesParse Catalogs FileParsers GraphMol DataStructs RDGeometryLib RDGeneral )
rdkit_test(testFragCatalog test1.cpp LINK_LIBRARIES FragCatalog FileParsers )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

4
Code/GraphMol/FragCatalog/Wrap/CMakeLists.txt
View File

@@ -4,8 +4,6 @@ rdkit_python_extension(rdfragcatalog
FragCatGenerator.cpp FragFPGenerator.cpp
DEST Chem
LINK_LIBRARIES
FragCatalog
Subgraphs SubstructMatch SmilesParse Catalogs FileParsers GraphMol DataStructs RDGeometryLib RDGeneral
RDBoost)
FragCatalog FileParsers)
add_pytest(pyFragCatalog ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

5
Code/GraphMol/MMPA/CMakeLists.txt
View File

@@ -7,14 +7,13 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_MMPA_BUILD)
rdkit_library(MMPA
MMPA.cpp
LINK_LIBRARIES SubstructMatch Depictor FileParsers ChemTransforms GraphMol ${RDKit_THREAD_LIBS} )
LINK_LIBRARIES SubstructMatch Depictor FileParsers ChemTransforms GraphMol RDGeneral )
rdkit_headers(MMPA.h
DEST GraphMol/MMPA)
rdkit_test(testMMPA MMPA_UnitTest.cpp LINK_LIBRARIES
MMPA ChemTransforms Depictor FileParsers SmilesParse
GraphMol RDGeneral RDGeometryLib SubstructMatch ${RDKit_THREAD_LIBS})
MMPA SmilesParse )
if(RDK_BUILD_PYTHON_WRAPPERS)

4
Code/GraphMol/MMPA/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,6 @@ remove_definitions(-DRDKIT_MMPA_BUILD)
rdkit_python_extension(rdMMPA
rdMMPA.cpp
DEST Chem
LINK_LIBRARIES MMPA
SubstructMatch SmilesParse GraphMol DataStructs RDGeometryLib RDGeneral
RDBoost )
LINK_LIBRARIES MMPA )
add_pytest(pyMMPA ${CMAKE_CURRENT_SOURCE_DIR}/testMMPA.py)

6
Code/GraphMol/MolAlign/CMakeLists.txt
View File

@@ -2,15 +2,13 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_MOLALIGN_BUILD)
rdkit_library(MolAlign AlignMolecules.cpp O3AAlignMolecules.cpp
LINK_LIBRARIES MolTransforms SubstructMatch Alignment RDGeometryLib RDGeneral ForceFieldHelpers)
LINK_LIBRARIES MolTransforms SubstructMatch Alignment GraphMol RDGeneral ForceFieldHelpers)
rdkit_headers(AlignMolecules.h O3AAlignMolecules.h DEST GraphMol/MolAlign)
rdkit_test(testMolAlign testMolAlign.cpp
LINK_LIBRARIES MolAlign Descriptors
FileParsers DistGeomHelpers ForceFieldHelpers
SmilesParse DistGeometry ForceField Optimizer SubstructMatch
GraphMol RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS})
FileParsers DistGeomHelpers SmilesParse)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

6
Code/GraphMol/MolAlign/Wrap/CMakeLists.txt
View File

@@ -2,11 +2,7 @@ remove_definitions(-DRDKIT_MOLALIGN_BUILD)
rdkit_python_extension(rdMolAlign rdMolAlign.cpp
DEST Chem
LINK_LIBRARIES
MolAlign MolTransforms ForceFieldHelpers ForceField
EigenSolvers Alignment Optimizer SubstructMatch
GraphMol RDGeneral RDGeometryLib DataStructs
Descriptors SmilesParse
RDBoost)
MolAlign DataStructs Descriptors SmilesParse)
add_pytest(pyMolAlign ${CMAKE_CURRENT_SOURCE_DIR}/testMolAlign.py)

2
Code/GraphMol/MolCatalog/CMakeLists.txt
View File

@@ -9,7 +9,7 @@ rdkit_headers(MolCatalogEntry.h
MolCatalogParams.h DEST GraphMol/MolCatalog)
rdkit_test(testMolCatalog test1.cpp LINK_LIBRARIES
MolCatalog FileParsers Catalogs SmilesParse GraphMol DataStructs RDGeneral RDGeometryLib )
MolCatalog FileParsers SmilesParse DataStructs )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

4
Code/GraphMol/MolCatalog/Wrap/CMakeLists.txt
View File

@@ -1,9 +1,7 @@
remove_definitions(-DRDKIT_MOLCATALOG_BUILD)
rdkit_python_extension(rdMolCatalog rdMolCatalog.cpp
DEST Chem
LINK_LIBRARIES
MolCatalog FileParsers Catalogs SmilesParse GraphMol DataStructs RDGeneral RDGeometryLib
RDBoost)
LINK_LIBRARIES MolCatalog )
add_pytest(pyMolCatalog ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

7
Code/GraphMol/MolChemicalFeatures/CMakeLists.txt
View File

@@ -4,7 +4,7 @@ add_definitions(-DRDKIT_MOLCHEMICALFEATURES_BUILD)
rdkit_library(MolChemicalFeatures
MolChemicalFeature.cpp MolChemicalFeatureDef.cpp
MolChemicalFeatureFactory.cpp FeatureParser.cpp
LINK_LIBRARIES SubstructMatch SmilesParse)
LINK_LIBRARIES SubstructMatch SmilesParse GraphMol)
rdkit_headers(FeatureParser.h MolChemicalFeatureFactory.h
MolChemicalFeatureDef.h MolChemicalFeature.h
@@ -12,10 +12,7 @@ rdkit_headers(FeatureParser.h MolChemicalFeatureFactory.h
rdkit_test(testFeatures testFeatures.cpp
LINK_LIBRARIES MolChemicalFeatures Catalogs
FileParsers SmilesParse SubstructMatch DataStructs
GraphMol RDGeometryLib RDGeneral
)
LINK_LIBRARIES MolChemicalFeatures FileParsers )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

6
Code/GraphMol/MolChemicalFeatures/Wrap/CMakeLists.txt
View File

@@ -3,11 +3,7 @@ rdkit_python_extension(rdMolChemicalFeatures
rdMolChemicalFeatures.cpp MolChemicalFeature.cpp
MolChemicalFeatureFactory.cpp ChemicalFeatureUtils.cpp
DEST Chem
LINK_LIBRARIES MolChemicalFeatures
Catalogs
SmilesParse SubstructMatch DataStructs
GraphMol RDGeometryLib RDGeneral
RDBoost)
LINK_LIBRARIES MolChemicalFeatures )
add_pytest(pyChemicalFeatures
${CMAKE_CURRENT_SOURCE_DIR}/testChemicalFeatures.py)

21
Code/GraphMol/MolDraw2D/CMakeLists.txt
View File

@@ -17,10 +17,8 @@ add_definitions(-DRDKIT_MOLDRAW2D_BUILD)
rdkit_library(MolDraw2D MolDraw2D.cpp MolDraw2DSVG.cpp
MolDraw2DDetails.cpp MolDraw2DUtils.cpp
LINK_LIBRARIES
ChemReactions FileParsers SmilesParse Depictor MolTransforms RDGeometryLib
RDGeneral SubstructMatch Subgraphs GraphMol EigenSolvers
RDGeometryLib
${RDKit_THREAD_LIBS} )
ChemReactions FileParsers SmilesParse Depictor MolTransforms
SubstructMatch Subgraphs GraphMol EigenSolvers )
if(RDK_BUILD_QT_SUPPORT)
find_package(Qt5 COMPONENTS Widgets OpenGL REQUIRED)
@@ -40,22 +38,13 @@ if(RDK_BUILD_CAIRO_SUPPORT)
endif(RDK_BUILD_CAIRO_SUPPORT)
rdkit_test(moldraw2DTest1 test1.cpp LINK_LIBRARIES
ChemReactions FileParsers SmilesParse Depictor RDGeometryLib
RDGeneral SubstructMatch Subgraphs GraphMol MolTransforms EigenSolvers
RDGeometryLib
MolDraw2D ${RDKit_THREAD_LIBS} )
MolDraw2D )
rdkit_catch_test(moldraw2DTestCatch catch_tests.cpp LINK_LIBRARIES
ChemReactions FileParsers SmilesParse Depictor RDGeometryLib
RDGeneral SubstructMatch Subgraphs GraphMol MolTransforms EigenSolvers
RDGeometryLib
MolDraw2D ${RDKit_THREAD_LIBS} )
MolDraw2D )
rdkit_test(moldraw2DRxnTest1 rxn_test1.cpp LINK_LIBRARIES
ChemReactions FileParsers SmilesParse Depictor RDGeometryLib
RDGeneral SubstructMatch Subgraphs GraphMol MolTransforms EigenSolvers
RDGeometryLib
MolDraw2D ${RDKit_THREAD_LIBS} ${EXTRA_LOCAL_LIBS} )
MolDraw2D )
if(RDK_BUILD_QT_DEMO)
add_subdirectory(QTDemo)

4
Code/GraphMol/MolDraw2D/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,6 @@ remove_definitions(-DRDKIT_MOLDRAW2D_BUILD)
rdkit_python_extension(rdMolDraw2D
rdMolDraw2D.cpp
DEST Chem/Draw
LINK_LIBRARIES MolDraw2D
Depictor ChemReactions SmilesParse FileParsers SubstructMatch MolTransforms GraphMol
DataStructs EigenSolvers RDGeometryLib RDGeneral RDBoost ${EXTRA_LOCAL_LIBS})
LINK_LIBRARIES MolDraw2D )
add_pytest(pyMolDraw2D ${CMAKE_CURRENT_SOURCE_DIR}/testMolDraw2D.py)

2
Code/GraphMol/MolHash/CMakeLists.txt
View File

@@ -3,7 +3,7 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_MOLHASH_BUILD)
rdkit_library(MolHash
hashfunctions.cpp normalize.cpp
LINK_LIBRARIES Depictor Descriptors GraphMol RDGeneral)
LINK_LIBRARIES Depictor Descriptors GraphMol)
rdkit_headers(MolHash.h nmmolhash.h
DEST GraphMol/MolHash)

4
Code/GraphMol/MolHash/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,6 @@ remove_definitions(-DRDKIT_MOLHASH_BUILD)
rdkit_python_extension(rdMolHash
rdMolHash.cpp
DEST Chem
LINK_LIBRARIES MolHash
Descriptors GraphMol DataStructs
RDGeometryLib RDGeneral RDBoost)
LINK_LIBRARIES MolHash)
add_pytest(pyMolHash ${CMAKE_CURRENT_SOURCE_DIR}/testMolHash.py)

2
Code/GraphMol/MolInterchange/CMakeLists.txt
View File

@@ -23,7 +23,7 @@ rdkit_headers(MolInterchange.h details.h
DEST GraphMol/MolInterchange)
rdkit_test(molInterchangeTest1 test1.cpp
LINK_LIBRARIES MolInterchange FileParsers SmilesParse GraphMol RDGeneral)
LINK_LIBRARIES MolInterchange FileParsers SmilesParse)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/GraphMol/MolInterchange/Wrap/CMakeLists.txt
View File

@@ -2,6 +2,6 @@ remove_definitions(-DRDKIT_MOLINTERCHANGE_BUILD)
rdkit_python_extension(rdMolInterchange
rdMolInterchange.cpp
DEST Chem
LINK_LIBRARIES MolInterchange GraphMol RDBoost)
LINK_LIBRARIES MolInterchange)
add_pytest(pyMolInterchange ${CMAKE_CURRENT_SOURCE_DIR}/testMolInterchange.py)

33
Code/GraphMol/MolStandardize/CMakeLists.txt
View File

@@ -21,7 +21,7 @@ rdkit_library(MolStandardize
TautomerCatalog/TautomerCatalogEntry.cpp
TautomerCatalog/TautomerCatalogParams.cpp
TautomerCatalog/TautomerCatalogUtils.cpp
LINK_LIBRARIES ChemReactions ChemTransforms GraphMol RDGeneral )
LINK_LIBRARIES ChemReactions ChemTransforms SmilesParse SubstructMatch Descriptors GraphMol )
rdkit_headers(MolStandardize.h
Metal.h
@@ -56,28 +56,13 @@ if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
endif()
rdkit_test(molStandardizeTest test1.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch )
rdkit_test(molNormalizeTest testNormalize.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch )
rdkit_test(molValidateTest testValidate.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch FileParsers )
rdkit_test(molChargeTest testCharge.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch FileParsers )
rdkit_test(molTautomerTest testTautomer.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch FileParsers )
rdkit_test(molStandardizeSmallTest test2.cpp LINK_LIBRARIES MolStandardize
SmilesParse RDGeneral GraphMol SubstructMatch)
rdkit_test(molFragmentTest testFragment.cpp LINK_LIBRARIES MolStandardize
Catalogs SmilesParse RDGeneral GraphMol SubstructMatch FileParsers
ChemTransforms Descriptors)
rdkit_catch_test(molStandardizeCatchTest catch_tests.cpp LINK_LIBRARIES MolStandardize
Catalogs SmilesParse RDGeneral GraphMol SubstructMatch FileParsers
ChemTransforms Descriptors)
rdkit_test(molStandardizeTest test1.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molNormalizeTest testNormalize.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molValidateTest testValidate.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molChargeTest testCharge.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molTautomerTest testTautomer.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molStandardizeSmallTest test2.cpp LINK_LIBRARIES MolStandardize )
rdkit_test(molFragmentTest testFragment.cpp LINK_LIBRARIES MolStandardize )
rdkit_catch_test(molStandardizeCatchTest catch_tests.cpp LINK_LIBRARIES MolStandardize )
#find_package(Boost 1.56.0 COMPONENTS system iostreams REQUIRED)
#if (NOT Boost_USE_STATIC_LIBS)
# add_definitions("-DBOOST_IOSTREAMS_DYN_LINK")
#endif()
# rdkit_test(compareMolVSTest testPCS.cpp LINK_LIBRARIES RDGeneral SmilesParse RDGeneral GraphMol MolStandardize ${Boost_LIBRARIES})

3
Code/GraphMol/MolStandardize/Wrap/CMakeLists.txt
View File

@@ -3,7 +3,6 @@ rdkit_python_extension(rdMolStandardize rdMolStandardize.cpp Validate.cpp
Charge.cpp Fragment.cpp Normalize.cpp Metal.cpp Tautomer.cpp
DEST Chem/MolStandardize
LINK_LIBRARIES
LINK_LIBRARIES MolStandardize SmilesParse
SubstructMatch GraphMol RDGeneral RDGeometryLib RDBoost )
LINK_LIBRARIES MolStandardize )
add_pytest(pyMolStandardize ${CMAKE_CURRENT_SOURCE_DIR}/testMolStandardize.py)

6
Code/GraphMol/MolTransforms/CMakeLists.txt
View File

@@ -2,15 +2,13 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_MOLTRANSFORMS_BUILD)
rdkit_library(MolTransforms MolTransforms.cpp
LINK_LIBRARIES GraphMol EigenSolvers)
LINK_LIBRARIES GraphMol EigenSolvers RDGeneral )
rdkit_headers(MolTransforms.h DEST GraphMol/MolTransforms)
rdkit_test(testMolTransforms test1.cpp
LINK_LIBRARIES MolTransforms
SubstructMatch
FileParsers SmilesParse
EigenSolvers GraphMol RDGeometryLib RDGeneral )
FileParsers SmilesParse )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

5
Code/GraphMol/MolTransforms/Wrap/CMakeLists.txt
View File

@@ -2,9 +2,6 @@ remove_definitions(-DRDKIT_MOLTRANSFORMS_BUILD)
rdkit_python_extension(rdMolTransforms
rdMolTransforms.cpp
DEST Chem
LINK_LIBRARIES MolTransforms
EigenSolvers
GraphMol DataStructs RDGeometryLib RDGeneral
RDBoost)
LINK_LIBRARIES MolTransforms )
add_pytest(pyMolTransforms ${CMAKE_CURRENT_SOURCE_DIR}/testMolTransforms.py)

5
Code/GraphMol/PartialCharges/CMakeLists.txt
View File

@@ -3,14 +3,13 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_PARTIALCHARGES_BUILD)
rdkit_library(PartialCharges
GasteigerCharges.cpp GasteigerParams.cpp
LINK_LIBRARIES GraphMol)
LINK_LIBRARIES GraphMol RDGeneral)
rdkit_headers(GasteigerCharges.h
GasteigerParams.h DEST GraphMol/PartialCharges)
rdkit_test(testPartialCharges test1.cpp LINK_LIBRARIES PartialCharges
SmilesParse GraphMol RDGeometryLib RDGeneral DataStructs
${RDKit_THREAD_LIBS} )
SmilesParse )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

4
Code/GraphMol/PartialCharges/Wrap/CMakeLists.txt
View File

@@ -2,8 +2,6 @@ remove_definitions(-DRDKIT_PARTIALCHARGES_BUILD)
rdkit_python_extension(rdPartialCharges
rdPartialCharges.cpp
DEST Chem
LINK_LIBRARIES PartialCharges
GraphMol RDGeometryLib RDGeneral DataStructs
RDBoost)
LINK_LIBRARIES PartialCharges )
add_pytest(pyPartialCharges ${CMAKE_CURRENT_SOURCE_DIR}/testPartialCharges.py)

6
Code/GraphMol/RGroupDecomposition/CMakeLists.txt
View File

@@ -4,7 +4,7 @@ add_definitions(-DRDKIT_RGROUPDECOMPOSITION_BUILD)
rdkit_library(RGroupDecomposition RGroupDecomp.cpp
LINK_LIBRARIES
FMCS ChemTransforms SubstructMatch SmilesParse
${RDKit_THREAD_LIBS})
GraphMol RDGeneral)
rdkit_headers(
RGroupDecomp.h
@@ -17,6 +17,4 @@ endif()
rdkit_test(testRGroupDecomp testRGroupDecomp.cpp
LINK_LIBRARIES RGroupDecomposition ChemTransforms FMCS FileParsers
SmilesParse SubstructMatch GraphMol RDGeometryLib RDGeneral
${RDKit_THREAD_LIBS})
LINK_LIBRARIES RGroupDecomposition )

4
Code/GraphMol/RGroupDecomposition/Wrap/CMakeLists.txt
View File

@@ -3,9 +3,7 @@ rdkit_python_extension(rdRGroupDecomposition
rdRGroupComposition.cpp
DEST Chem
LINK_LIBRARIES
RGroupDecomposition FMCS ChemTransforms SubstructMatch SmilesParse GraphMol
RDGeneral RDGeometryLib RDBoost
${RDKit_THREAD_LIBS})
RGroupDecomposition )

8
Code/GraphMol/ReducedGraphs/CMakeLists.txt
View File

@@ -3,17 +3,13 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_REDUCEDGRAPHS_BUILD)
rdkit_library(ReducedGraphs
ReducedGraphs.cpp
LINK_LIBRARIES SubstructMatch SmilesParse GraphMol
${RDKit_THREAD_LIBS} )
LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeneral)
rdkit_headers(ReducedGraphs.h
DEST GraphMol/ReducedGraphs)
rdkit_test(testReducedGraphs test1.cpp LINK_LIBRARIES
ReducedGraphs
SubstructMatch SmilesParse
GraphMol DataStructs RDGeometryLib
RDGeneral )
ReducedGraphs )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/GraphMol/ReducedGraphs/Wrap/CMakeLists.txt
View File

@@ -2,7 +2,7 @@ remove_definitions(-DRDKIT_REDUCEDGRAPHS_BUILD)
rdkit_python_extension(rdReducedGraphs rdReducedGraphs.cpp
DEST Chem
LINK_LIBRARIES
LINK_LIBRARIES ReducedGraphs SubstructMatch SmilesParse GraphMol DataStructs RDGeneral RDGeometryLib RDBoost )
LINK_LIBRARIES ReducedGraphs )
add_pytest(pyReducedGraphs ${CMAKE_CURRENT_SOURCE_DIR}/testReducedGraphs.py)

6
Code/GraphMol/SLNParse/CMakeLists.txt
View File

@@ -44,16 +44,14 @@ add_definitions(-DRDKIT_SLNPARSE_BUILD)
rdkit_library(SLNParse
SLNParse.cpp SLNAttribs.cpp
${BISON_OUTPUT_FILES} ${FLEX_OUTPUT_FILES}
LINK_LIBRARIES GraphMol )
LINK_LIBRARIES GraphMol RDGeneral )
rdkit_headers(SLNAttribs.h
SLNParse.h
SLNParseOps.h DEST GraphMol/SLNParse)
rdkit_test(testSLNParse test.cpp
LINK_LIBRARIES SLNParse SmilesParse SubstructMatch
GraphMol RDGeometryLib RDGeneral
)
LINK_LIBRARIES SLNParse SmilesParse SubstructMatch )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

3
Code/GraphMol/SLNParse/Wrap/CMakeLists.txt
View File

@@ -2,7 +2,6 @@ remove_definitions(-DRDKIT_SLNPARSE_BUILD)
rdkit_python_extension(rdSLNParse rdSLNParse.cpp
DEST Chem
LINK_LIBRARIES
SLNParse SmilesParse SubstructMatch GraphMol
RDGeometryLib RDGeneral DataStructs RDBoost )
SLNParse )
add_pytest(pySLNParse ${CMAKE_CURRENT_SOURCE_DIR}/testSLN.py)

6
Code/GraphMol/ScaffoldNetwork/CMakeLists.txt
View File

@@ -2,13 +2,13 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_SCAFFOLDNETWORK_BUILD)
rdkit_library(ScaffoldNetwork
ScaffoldNetwork.cpp
LINK_LIBRARIES MolStandardize ChemReactions ChemTransforms SmilesParse SubstructMatch GraphMol RDGeneral)
LINK_LIBRARIES MolStandardize ChemReactions ChemTransforms SmilesParse
SubstructMatch GraphMol RDGeneral)
rdkit_headers(ScaffoldNetwork.h DEST GraphMol/ScaffoldNetwork)
rdkit_catch_test(testScaffoldNetwork catch_main.cpp catch_tests.cpp
LINK_LIBRARIES ScaffoldNetwork SmilesParse GraphMol RDGeneral
${RDKit_THREAD_LIBS} )
LINK_LIBRARIES ScaffoldNetwork SmilesParse )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

3
Code/GraphMol/ScaffoldNetwork/Wrap/CMakeLists.txt
View File

@@ -3,8 +3,7 @@ rdkit_python_extension(rdScaffoldNetwork
rdScaffoldNetwork.cpp
DEST Chem/Scaffolds
LINK_LIBRARIES ScaffoldNetwork
GraphMol RDGeometryLib RDGeneral DataStructs
RDBoost)
GraphMol )
add_pytest(pyScaffoldNetwork ${CMAKE_CURRENT_SOURCE_DIR}/testScaffoldNetwork.py)
if (RDK_USE_BOOST_SERIALIZATION)

5
Code/GraphMol/ShapeHelpers/CMakeLists.txt
View File

@@ -2,15 +2,14 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_SHAPEHELPERS_BUILD)
rdkit_library(ShapeHelpers ShapeEncoder.cpp ShapeUtils.cpp
LINK_LIBRARIES MolTransforms)
LINK_LIBRARIES MolTransforms GraphMol RDGeneral)
rdkit_headers(ShapeEncoder.h
ShapeUtils.h DEST GraphMol/ShapeHelpers)
rdkit_test(testShapeHelpers testShapeHelpers.cpp
LINK_LIBRARIES ShapeHelpers FileParsers MolAlign
SmilesParse FileParsers MolTransforms SubstructMatch EigenSolvers Alignment DataStructs
GraphMol RDGeneral RDGeometryLib )
SmilesParse FileParsers SubstructMatch )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

5
Code/GraphMol/ShapeHelpers/Wrap/CMakeLists.txt
View File

@@ -2,10 +2,7 @@ remove_definitions(-DRDKIT_SHAPEHELPERS_BUILD)
rdkit_python_extension(rdShapeHelpers rdShapeHelpers.cpp
DEST Chem
LINK_LIBRARIES
ShapeHelpers
MolTransforms EigenSolvers
DataStructs GraphMol RDGeometryLib RDGeneral
RDBoost)
ShapeHelpers )
add_pytest(pyShapeHelpers
${CMAKE_CURRENT_SOURCE_DIR}/testShapeHelpers.py)

12
Code/GraphMol/SmilesParse/CMakeLists.txt
View File

@@ -58,7 +58,7 @@ rdkit_library(SmilesParse
SmilesWrite.cpp SmartsWrite.cpp CXSmilesOps.cpp
${BISON_OUTPUT_FILES}
${FLEX_OUTPUT_FILES}
LINK_LIBRARIES GraphMol)
LINK_LIBRARIES GraphMol RDGeneral)
rdkit_headers(primes.h
SmartsWrite.h
@@ -66,9 +66,9 @@ rdkit_headers(primes.h
SmilesParseOps.h
SmilesWrite.h DEST GraphMol/SmilesParse)
rdkit_test(smiTest1 test.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(smiTest2 test2.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(cxsmilesTest cxsmiles_test.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(smiTest1 test.cpp LINK_LIBRARIES FileParsers SmilesParse )
rdkit_test(smiTest2 test2.cpp LINK_LIBRARIES SmilesParse )
rdkit_test(cxsmilesTest cxsmiles_test.cpp LINK_LIBRARIES FileParsers SmilesParse )
rdkit_test(smaTest1 smatest.cpp LINK_LIBRARIES SmilesParse SubstructMatch GraphMol RDGeneral RDGeometryLib )
rdkit_catch_test(smiTestCatch catch_tests.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol RDGeneral RDGeometryLib )
rdkit_test(smaTest1 smatest.cpp LINK_LIBRARIES SmilesParse SubstructMatch )
rdkit_catch_test(smiTestCatch catch_tests.cpp LINK_LIBRARIES FileParsers SmilesParse )

6
Code/GraphMol/StructChecker/CMakeLists.txt
View File

@@ -5,7 +5,7 @@ rdkit_library(StructChecker
StructChecker.cpp StructCheckerOptions.cpp StructureFlags.cpp Utilites.cpp
Pattern.cpp Stereo.cpp AtomSymbolMatch.cpp StripSmallFragments.cpp ReCharge.cpp Tautomer.cpp
LINK_LIBRARIES Depictor SubstructMatch FileParsers ChemTransforms Descriptors
GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS})
GraphMol RDGeneral )
rdkit_headers(StructChecker.h Utilites.h Pattern.h Stereo.h StripSmallFragments.h ReCharge.h Tautomer.h
DEST GraphMol/StructChecker)
@@ -15,6 +15,4 @@ add_subdirectory(Wrap)
endif()
rdkit_test(testStructChecker testStructChecker.cpp
LINK_LIBRARIES StructChecker ChemTransforms Depictor Descriptors
SubstructMatch FileParsers SmilesParse
GraphMol RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS})
LINK_LIBRARIES StructChecker SmilesParse )

4
Code/GraphMol/StructChecker/Wrap/CMakeLists.txt
View File

@@ -2,7 +2,5 @@ remove_definitions(-DRDKIT_STRUCTCHECKER_BUILD)
rdkit_python_extension(rdStructChecker
structchecker.cpp
DEST Chem
LINK_LIBRARIES StructChecker ChemTransforms Depictor Descriptors
SubstructMatch FileParsers SmilesParse
GraphMol RDGeneral RDGeometryLib)
LINK_LIBRARIES StructChecker )
add_pytest(pyStructChecker ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

6
Code/GraphMol/Subgraphs/CMakeLists.txt
View File

@@ -2,12 +2,12 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_SUBGRAPHS_BUILD)
rdkit_library(Subgraphs Subgraphs.cpp SubgraphUtils.cpp
LINK_LIBRARIES GraphMol )
LINK_LIBRARIES GraphMol RDGeneral )
rdkit_headers(Subgraphs.h
SubgraphUtils.h DEST GraphMol/Subgraphs)
target_include_directories(Subgraphs PUBLIC $<BUILD_INTERFACE:${CMAKE_SOURCE_DIR}/External/boost-numeric-bindings>)
rdkit_test(testSubgraphs1 test1.cpp LINK_LIBRARIES Subgraphs SmilesParse GraphMol RDGeometryLib RDGeneral )
rdkit_test(testSubgraphs2 test2.cpp LINK_LIBRARIES SmilesParse Subgraphs GraphMol RDGeometryLib RDGeneral )
rdkit_test(testSubgraphs1 test1.cpp LINK_LIBRARIES Subgraphs SmilesParse )
rdkit_test(testSubgraphs2 test2.cpp LINK_LIBRARIES SmilesParse Subgraphs )

8
Code/GraphMol/Substruct/CMakeLists.txt
View File

@@ -3,14 +3,12 @@ remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_SUBSTRUCTMATCH_BUILD)
rdkit_library(SubstructMatch
SubstructMatch.cpp SubstructUtils.cpp
LINK_LIBRARIES GraphMol
${RDKit_THREAD_LIBS} )
LINK_LIBRARIES GraphMol RDGeneral )
rdkit_headers(SubstructMatch.h
SubstructUtils.h DEST GraphMol/Substruct)
rdkit_test(testSubstructMatch test1.cpp LINK_LIBRARIES FileParsers SmilesParse SubstructMatch
GraphMol RDGeometryLib RDGeneral ${RDKit_THREAD_LIBS} )
rdkit_test(testSubstructMatch test1.cpp LINK_LIBRARIES FileParsers SmilesParse SubstructMatch )
rdkit_catch_test(substructTestCatch catch_tests.cpp LINK_LIBRARIES FileParsers SmilesParse
SubstructMatch GraphMol RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS})
SubstructMatch )

6
Code/GraphMol/SubstructLibrary/CMakeLists.txt
View File

@@ -13,7 +13,7 @@ rdkit_library(SubstructLibrary
SubstructLibrary.cpp
PatternFactory.cpp
LINK_LIBRARIES Fingerprints SubstructMatch SmilesParse
GraphMol RDGeometryLib Catalogs RDGeneral DataStructs ${RDKit_SERIALIZATION_LIBS})
GraphMol Catalogs DataStructs RDGeneral ${RDKit_SERIALIZATION_LIBS})
rdkit_headers(SubstructLibrary.h
SubstructLibrarySerialization.h
@@ -25,8 +25,6 @@ add_subdirectory(Wrap)
endif()
rdkit_test(substructLibraryTest substructLibraryTest.cpp
LINK_LIBRARIES SubstructLibrary Fingerprints
SubstructMatch FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral DataStructs
${RDKit_SERIALIZATION_LIBS})
LINK_LIBRARIES SubstructLibrary FileParsers )
endif(RDK_BUILD_THREADSAFE_SSS)

5
Code/GraphMol/SubstructLibrary/Wrap/CMakeLists.txt
View File

@@ -4,9 +4,6 @@ rdkit_python_extension(rdSubstructLibrary
SubstructLibraryWrap.cpp
DEST Chem
LINK_LIBRARIES
SubstructLibrary
Fingerprints SubstructMatch SmilesParse Catalogs FileParsers GraphMol DataStructs
RDGeometryLib RDGeneral RDBoost
)
SubstructLibrary )
add_pytest(pySubstructLibrary ${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)

7
Code/GraphMol/Trajectory/CMakeLists.txt
View File

@@ -2,11 +2,10 @@
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
add_definitions(-DRDKIT_TRAJECTORY_BUILD)
rdkit_library(Trajectory Trajectory.cpp
LINK_LIBRARIES RDGeneral RDGeometryLib GraphMol)
LINK_LIBRARIES GraphMol RDGeneral )
rdkit_headers(Snapshot.h Trajectory.h DEST GraphMol/Trajectory)
rdkit_test(trajectoryTest trajectoryTest.cpp
LINK_LIBRARIES Trajectory RDGeneral RDGeometryLib
GraphMol FileParsers
SmilesParse SubstructMatch ForceFieldHelpers ForceField)
LINK_LIBRARIES Trajectory FileParsers
SmilesParse SubstructMatch ForceFieldHelpers )

7
Code/GraphMol/Wrap/CMakeLists.txt
View File

@@ -5,7 +5,7 @@ rdkit_python_extension(rdchem
ResonanceMolSupplier.cpp MolBundle.cpp StereoGroup.cpp SubstanceGroup.cpp
DEST Chem
LINK_LIBRARIES
SmilesParse ChemTransforms SubstructMatch GraphMol RDGeometryLib RDGeneral RDBoost)
SmilesParse ChemTransforms SubstructMatch GraphMol)
rdkit_python_extension(rdmolops
rdmolops.cpp MolOps.cpp
@@ -13,14 +13,13 @@ rdkit_python_extension(rdmolops
LINK_LIBRARIES
ChemReactions MolDraw2D Depictor
FileParsers SubstructMatch Fingerprints ChemTransforms
Catalogs Subgraphs SmilesParse MolTransforms GraphMol EigenSolvers
RDGeometryLib DataStructs RDGeneral RDBoost )
Subgraphs SmilesParse MolTransforms GraphMol )
rdkit_python_extension(rdqueries
rdqueries.cpp Queries.cpp
DEST Chem
LINK_LIBRARIES
GraphMol RDGeometryLib DataStructs RDGeneral RDBoost )
GraphMol )
if(RDK_BUILD_COORDGEN_SUPPORT)
set (maesupplier MaeMolSupplier.cpp)

2
Code/JavaWrappers/gmwrapper/CMakeLists.txt
View File

@@ -1,4 +1,4 @@
cmake_minimum_required(VERSION 3.8)
cmake_minimum_required(VERSION 3.5)
project (jGraphMolJava Java)

2
Code/ML/Cluster/Murtagh/CMakeLists.txt
View File

@@ -7,7 +7,7 @@ set_target_properties(hc PROPERTIES WINDOWS_EXPORT_ALL_SYMBOLS TRUE)
rdkit_python_extension(Clustering Clustering.cpp
DEST ML/Cluster
LINK_LIBRARIES
hc RDGeneral RDBoost)
hc RDGeneral)

2
Code/ML/Data/CMakeLists.txt
View File

@@ -1,3 +1,3 @@
rdkit_python_extension(cQuantize cQuantize.cpp
DEST ML/Data
LINK_LIBRARIES InfoTheory RDGeneral RDBoost )
LINK_LIBRARIES InfoTheory RDGeneral)

2
Code/ML/InfoTheory/Wrap/CMakeLists.txt
View File

@@ -4,6 +4,6 @@ rdkit_python_extension(rdInfoTheory
rdInfoTheory.cpp
DEST ML/InfoTheory
LINK_LIBRARIES
InfoTheory RDGeneral DataStructs RDBoost)
InfoTheory)
add_pytest(pyRanker ${CMAKE_CURRENT_SOURCE_DIR}/testRanker.py)

2
Code/Numerics/Alignment/CMakeLists.txt
View File

@@ -4,7 +4,7 @@ rdkit_library(Alignment AlignPoints.cpp LINK_LIBRARIES RDGeometryLib)
rdkit_headers(AlignPoints.h DEST Numerics/Alignment)
rdkit_test(testAlignment testAlignment.cpp LINK_LIBRARIES Alignment RDGeometryLib RDGeneral )
rdkit_test(testAlignment testAlignment.cpp LINK_LIBRARIES Alignment )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
Code/Numerics/Alignment/Wrap/CMakeLists.txt
View File

@@ -2,7 +2,7 @@ remove_definitions(-DRDKIT_ALIGNMENT_BUILD)
rdkit_python_extension(rdAlignment
rdAlignment.cpp
DEST Numerics
LINK_LIBRARIES Alignment RDGeneral RDGeometryLib RDBoost)
LINK_LIBRARIES Alignment)
add_pytest(pyAlignment ${CMAKE_CURRENT_SOURCE_DIR}/testAlignment.py)

2
Code/Numerics/CMakeLists.txt
View File

@@ -9,4 +9,4 @@ rdkit_headers(Matrix.h
Conrec.h DEST Numerics)
rdkit_test(testMatrices testMatrices.cpp LINK_LIBRARIES RDGeneral)
rdkit_catch_test(testConrec testConrec.cpp LINK_LIBRARIES RDGeometryLib RDGeneral)
rdkit_catch_test(testConrec testConrec.cpp LINK_LIBRARIES RDGeometryLib )

2
Code/Numerics/EigenSolvers/CMakeLists.txt
View File

@@ -6,6 +6,6 @@ rdkit_headers(PowerEigenSolver.h DEST Numerics/EigenSolvers)
IF (LAPACK_FOUND)
rdkit_test(tesEigensolvers testEigenSolvers.cpp
LINK_LIBRARIES EigenSolvers RDGeneral )
LINK_LIBRARIES EigenSolvers )
target_include_directories(tesEigenSolvers PUBLIC ${CMAKE_SOURCE_DIR}/External/boost-numeric-bindings)
ENDIF (LAPACK_FOUND)

4
Code/Numerics/Optimizer/CMakeLists.txt
View File

@@ -2,10 +2,10 @@
add_definitions(-DRDKIT_OPTIMIZER_BUILD)
rdkit_library(Optimizer
BFGSOpt.cpp LinearSearch.cpp
LINK_LIBRARIES RDGeometryLib Trajectory)
LINK_LIBRARIES RDGeometryLib Trajectory RDGeneral)
rdkit_headers(BFGSOpt.h DEST Numerics/Optimizer)
rdkit_test(testOptimizer testOptimizer.cpp LINK_LIBRARIES Optimizer RDGeometryLib RDGeneral )
rdkit_test(testOptimizer testOptimizer.cpp LINK_LIBRARIES Optimizer )

2
Code/PgSQL/rdkit/CMakeLists.txt
View File

@@ -1,5 +1,3 @@
cmake_minimum_required(VERSION 3.1)
if(APPLE)
set (EXTENSION_PREFIX "")
set (EXTENSION_SUFFIX ".so")

10
Code/RDBoost/CMakeLists.txt
View File

@@ -2,15 +2,14 @@ if(WIN32 OR "${Py_ENABLE_SHARED}" STREQUAL "1")
add_definitions(-DRDKIT_RDBOOST_BUILD)
rdkit_library(RDBoost Wrap.cpp
LINK_LIBRARIES RDGeneral ${PYTHON_LIBRARIES} ${Boost_LIBRARIES})
LINK_LIBRARIES RDGeneral rdkit_py_base rdkit_base)
else()
add_definitions(-DRDKIT_RDBOOST_BUILD)
rdkit_library(RDBoost Wrap.cpp
LINK_LIBRARIES RDGeneral ${Boost_LIBRARIES})
LINK_LIBRARIES RDGeneral rdkit_base)
if("${PYTHON_LDSHARED}" STREQUAL "")
else()
# fixes an apple issue
else() # fixes an apple issue
STRING(REGEX REPLACE "-bundle" "" LDSHARED ${PYTHON_LDSHARED})
set_target_properties(RDBoost PROPERTIES LINK_FLAGS ${LDSHARED})
endif()
@@ -24,6 +23,9 @@ rdkit_headers(Wrap.h PySequenceHolder.h
DEST RDBoost)
if(RDK_BUILD_PYTHON_WRAPPERS)
if(${CMAKE_VERSION} VERSION_GREATER_EQUAL "3.13.0")
cmake_policy(SET CMP0079 NEW)
endif()
add_subdirectory(Wrap)
endif()

1
Code/RDGeneral/BoostStartInclude.h
View File

@@ -63,6 +63,7 @@
#pragma GCC diagnostic ignored "-Wmissing-field-initializers"
#pragma GCC diagnostic ignored "-Wsign-compare"
#pragma GCC diagnostic ignored "-Wconversion"
#pragma GCC diagnostic ignored "-Wmaybe-uninitialized"
#if (__GNUC__ > 4 || __GNUC_MINOR__ > 7)
#pragma GCC diagnostic ignored "-Wunused-local-typedefs"
#endif

3
Code/RDGeneral/CMakeLists.txt
View File

@@ -9,8 +9,7 @@ CONFIGURE_FILE(${CMAKE_CURRENT_SOURCE_DIR}/RDConfig.h.cmake
add_definitions(-DRDKIT_RDGENERAL_BUILD)
rdkit_library(RDGeneral
Invariant.cpp types.cpp utils.cpp RDLog.cpp
LocaleSwitcher.cpp versions.cpp SHARED
LINK_LIBRARIES ${RDKit_THREAD_LIBS})
LocaleSwitcher.cpp versions.cpp SHARED)
if(MINGW)
set(hasMSVCRuntime "FALSE")

5
Code/RDStreams/CMakeLists.txt
View File

@@ -1,8 +1,7 @@
if(RDK_USE_BOOST_IOSTREAMS)
ADD_DEFINITIONS("-DRDK_USE_BOOST_IOSTREAMS")
find_package(Boost 1.56.0 COMPONENTS system iostreams REQUIRED)
set (link_iostreams ${Boost_LIBRARIES})
find_package(Boost 1.56.0 COMPONENTS iostreams REQUIRED)
if (NOT Boost_USE_STATIC_LIBS)
add_definitions("-DBOOST_IOSTREAMS_DYN_LINK")
endif()
@@ -24,5 +23,5 @@ endif()
add_definitions(-DRDKIT_RDSTREAMS_BUILD)
endif(RDK_USE_BOOST_IOSTREAMS)
rdkit_library(RDStreams streams.cpp
LINK_LIBRARIES ${Boost_LIBRARIES} ${link_iostreams} ${zlib_lib})
LINK_LIBRARIES Boost::iostreams ${zlib_lib})
rdkit_headers(streams.h DEST RDStreams)

4
Code/SimDivPickers/CMakeLists.txt
View File

@@ -8,10 +8,10 @@ rdkit_headers(DistPicker.h LeaderPicker.h
HierarchicalClusterPicker.h
MaxMinPicker.h DEST SimDivPickers)
rdkit_test(testSimDivPickers testPickers.cpp LINK_LIBRARIES SimDivPickers RDGeneral)
rdkit_test(testSimDivPickers testPickers.cpp LINK_LIBRARIES SimDivPickers)
rdkit_catch_test(pickersTestsCatch catch_tests.cpp
LINK_LIBRARIES SimDivPickers DataStructs RDGeneral)
LINK_LIBRARIES SimDivPickers DataStructs)
if(RDK_BUILD_PYTHON_WRAPPERS)

4
Code/SimDivPickers/Wrap/CMakeLists.txt
View File

@@ -3,9 +3,7 @@ rdkit_python_extension(rdSimDivPickers
MaxMinPicker.cpp LeaderPicker.cpp HierarchicalClusterPicker.cpp
rdSimDivPickers.cpp
DEST SimDivFilters
LINK_LIBRARIES SimDivPickers
hc DataStructs
RDGeneral RDBoost)
LINK_LIBRARIES SimDivPickers DataStructs)
add_pytest(pySimDivPickers ${CMAKE_CURRENT_SOURCE_DIR}/testPickers.py)

13
Code/cmake/Modules/RDKitUtils.cmake
View File

@@ -125,16 +125,11 @@ macro(rdkit_python_extension)
${RDK_PYTHON_OUTPUT_DIRECTORY}/${RDKPY_DEST})
endif(WIN32)
if(WIN32 OR "${Py_ENABLE_SHARED}" STREQUAL "1")
target_link_libraries(${RDKPY_NAME} ${RDKPY_LINK_LIBRARIES}
${PYTHON_LIBRARIES} ${Boost_LIBRARIES} )
target_link_libraries(${RDKPY_NAME} ${RDKPY_LINK_LIBRARIES}
RDBoost rdkit_py_base rdkit_base )
if("${PYTHON_LDSHARED}" STREQUAL "")
else()
target_link_libraries(${RDKPY_NAME} ${RDKPY_LINK_LIBRARIES}
${Boost_LIBRARIES} )
if("${PYTHON_LDSHARED}" STREQUAL "")
else()
set_target_properties(${RDKPY_NAME} PROPERTIES LINK_FLAGS ${PYTHON_LDSHARED})
endif()
set_target_properties(${RDKPY_NAME} PROPERTIES LINK_FLAGS ${PYTHON_LDSHARED})
endif()
INSTALL(TARGETS ${RDKPY_NAME}

2
Docs/Book/C++Examples/CMakeLists.txt
View File

@@ -1,4 +1,4 @@
cmake_minimum_required( VERSION 2.8.9 )
cmake_minimum_required( VERSION 3.5 )
project(RDKitSV)

7
External/AvalonTools/CMakeLists.txt vendored
View File

@@ -94,12 +94,11 @@ include_directories(${CMAKE_CURRENT_SOURCE_DIR})
include_directories(${AVALON_SRC_PATH})
add_definitions(-DRDKIT_AVALONLIB_BUILD)
rdkit_library(AvalonLib AvalonTools.cpp SHARED LINK_LIBRARIES avalon_clib FileParsers SmilesParse GraphMol DataStructs RDGeometryLib RDGeneral )
rdkit_library(AvalonLib AvalonTools.cpp SHARED
LINK_LIBRARIES avalon_clib FileParsers SmilesParse GraphMol DataStructs )
rdkit_headers(AvalonTools.h DEST GraphMol)
rdkit_test(testAvalonLib1 test1.cpp
LINK_LIBRARIES AvalonLib avalon_clib
SubstructMatch
FileParsers SmilesParse GraphMol DataStructs RDGeometryLib RDGeneral)
LINK_LIBRARIES AvalonLib SubstructMatch )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

4
External/AvalonTools/Wrap/CMakeLists.txt vendored
View File

@@ -3,8 +3,6 @@ rdkit_python_extension(pyAvalonTools
pyAvalonTools.cpp
DEST Avalon
LINK_LIBRARIES
AvalonLib avalon_clib
SubstructMatch
SmilesParse FileParsers GraphMol DataStructs RDGeometryLib RDGeneral RDBoost)
AvalonLib )
add_pytest(pyAvalonTools
${CMAKE_CURRENT_SOURCE_DIR}/testAvalonTools.py)

6
External/FreeSASA/CMakeLists.txt vendored
View File

@@ -90,12 +90,12 @@ if((MSVC AND RDK_INSTALL_DLLS_MSVC) OR ((NOT MSVC) AND WIN32))
endif()
include_directories("${FREESASA_SRC_DIR}/src")
rdkit_library(FreeSASALib RDFreeSASA.cpp SHARED LINK_LIBRARIES freesasa_clib GraphMol DataStructs RDGeometryLib RDGeneral )
rdkit_library(FreeSASALib RDFreeSASA.cpp SHARED
LINK_LIBRARIES freesasa_clib GraphMol )
rdkit_headers(RDFreeSASA.h DEST GraphMol)
rdkit_test(testFreeSASALib testFreeSASA.cpp
LINK_LIBRARIES FreeSASALib freesasa_clib FileParsers SmilesParse
GraphMol DataStructs RDGeometryLib RDGeneral)
LINK_LIBRARIES FreeSASALib FileParsers SmilesParse )
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)

2
External/FreeSASA/Wrap/CMakeLists.txt vendored
View File

@@ -3,6 +3,6 @@ rdkit_python_extension(rdFreeSASA
rdFreeSASA.cpp
DEST Chem
LINK_LIBRARIES
FreeSASALib freesasa_clib GraphMol DataStructs RDGeometryLib RDGeneral RDBoost)
FreeSASALib )
add_pytest(pyFreeSASA
${CMAKE_CURRENT_SOURCE_DIR}/testFreeSASA.py)

11
External/INCHI-API/CMakeLists.txt vendored
View File

@@ -74,8 +74,8 @@ if(RDK_BUILD_INCHI_SUPPORT)
endif()
add_definitions(-DRDKIT_RDINCHILIB_BUILD)
rdkit_library(RDInchiLib inchi.cpp SHARED LINK_LIBRARIES ${INCHI_LIBRARIES}
GraphMol RDGeneral Depictor SubstructMatch SmilesParse
${RDKit_THREAD_LIBS})
GraphMol RDGeneral Depictor SubstructMatch SmilesParse )
rdkit_headers(inchi.h DEST GraphMol)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
@@ -85,11 +85,8 @@ if(RDK_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})
RDInchiLib
FileParsers SmilesParse Descriptors )
endif(RDK_BUILD_INCHI_SUPPORT)
if(RDK_BUILD_PYTHON_WRAPPERS)

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