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
|
add_definitions(-DRDKIT_GRAPHMOL_BUILD)
rdkit_library(GraphMol
Atom.cpp QueryAtom.cpp QueryBond.cpp Bond.cpp
MolOps.cpp FindRings.cpp ROMol.cpp RWMol.cpp PeriodicTable.cpp
atomic_data.cpp QueryOps.cpp MolPickler.cpp Canon.cpp
AtomIterators.cpp BondIterators.cpp Aromaticity.cpp Kekulize.cpp
MolDiscriminators.cpp ConjugHybrid.cpp AddHs.cpp
Matrices.cpp Chirality.cpp RingInfo.cpp Conformer.cpp
Renumber.cpp AdjustQuery.cpp Resonance.cpp StereoGroup.cpp
new_canon.cpp
SHARED
LINK_LIBRARIES RDGeometryLib RDGeneral
${RDKit_THREAD_LIBS})
target_link_libraries(GraphMol PUBLIC coordgenlibs maeparser ${RDKit_THREAD_LIBS})
rdkit_headers(Atom.h
atomic_data.h
AtomIterators.h
Bond.h
BondIterators.h
Canon.h
Chirality.h
Conformer.h
details.h
GraphMol.h
MolOps.h
MolPickler.h
PeriodicTable.h
QueryAtom.h
QueryBond.h
QueryOps.h
RDKitBase.h
RDKitQueries.h
Resonance.h
RingInfo.h
Rings.h
ROMol.h
RWMol.h
SanitException.h
StereoGroup.h
MonomerInfo.h
new_canon.h
MolBundle.h
DEST GraphMol)
add_subdirectory(Depictor)
add_subdirectory(SmilesParse)
add_subdirectory(FileParsers)
add_subdirectory(Substruct)
add_subdirectory(ChemReactions)
add_subdirectory(ChemTransforms)
add_subdirectory(Subgraphs)
add_subdirectory(FilterCatalog)
add_subdirectory(FragCatalog)
add_subdirectory(Descriptors)
add_subdirectory(Fingerprints)
add_subdirectory(PartialCharges)
add_subdirectory(MolTransforms)
add_subdirectory(ForceFieldHelpers)
add_subdirectory(DistGeomHelpers)
add_subdirectory(MolAlign)
add_subdirectory(MolChemicalFeatures)
add_subdirectory(ShapeHelpers)
add_subdirectory(MolCatalog)
add_subdirectory(MolDraw2D)
add_subdirectory(FMCS)
add_subdirectory(MolHash)
add_subdirectory(MMPA)
add_subdirectory(StructChecker)
add_subdirectory(ReducedGraphs)
add_subdirectory(Trajectory)
add_subdirectory(SubstructLibrary)
add_subdirectory(RGroupDecomposition)
if(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
add_subdirectory(MolInterchange)
endif(RDK_BUILD_MOLINTERCHANGE_SUPPORT)
if(RDK_BUILD_SLN_SUPPORT AND NOT CMAKE_COMPILER_IS_CLANG)
if(CMAKE_COMPILER_IS_GNUCC AND NOT CMAKE_CXX_COMPILER_VERSION GREATER 4.8)
message("Skipping SLN build with gcc version <= 4.8")
else()
add_subdirectory(SLNParse)
endif()
endif()
add_subdirectory(Wrap)
add_subdirectory(MolStandardize)
rdkit_test(graphmolTest1 test1.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol
RDGeometryLib RDGeneral SubstructMatch ForceFieldHelpers ForceField)
rdkit_test(graphmolcpTest cptest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolqueryTest querytest.cpp LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolMolOpsTest molopstest.cpp
LINK_LIBRARIES SubstructMatch FileParsers
SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmoltestCanon testCanon.cpp
LINK_LIBRARIES SubstructMatch SmilesParse GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmoltestChirality testChirality.cpp
LINK_LIBRARIES SmilesParse FileParsers
GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmoltestPickler testPickler.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmoltestPicklerGlobalSetting testPicklerGlobalSettings.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol RDGeometryLib RDGeneral)
rdkit_test(graphmolIterTest itertest.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral)
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(resMolSupplierTest resMolSupplierTest.cpp
LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
rdkit_test(molBundleTest testMolBundle.cpp
LINK_LIBRARIES SmilesParse GraphMol RDGeometryLib RDGeneral SubstructMatch FileParsers)
rdkit_test(test-valgrind test-valgrind.cpp LINK_LIBRARIES SmilesParse GraphMol RDGeneral)
rdkit_catch_test(graphmolTestsCatch catch_tests.cpp
LINK_LIBRARIES SubstructMatch FileParsers SmilesParse GraphMol RDGeometryLib RDGeneral)
|
