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
|
if(RDK_USE_BOOST_SERIALIZATION AND Boost_SERIALIZATION_LIBRARY)
set(RDKit_SERIALIZATION_LIBS ${Boost_SERIALIZATION_LIBRARY})
else()
message("== Making SubstructLibrary without boost Serialization support")
set(RDKit_SERIALIZATION_LIBS )
endif()
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
ConjugHybrid.cpp AddHs.cpp
Matrices.cpp Chirality.cpp RingInfo.cpp Conformer.cpp
Renumber.cpp AdjustQuery.cpp Resonance.cpp StereoGroup.cpp
new_canon.cpp SubstanceGroup.cpp FindStereo.cpp MonomerInfo.cpp
NontetrahedralStereo.cpp
SHARED
LINK_LIBRARIES RDGeometryLib RDGeneral ${RDKit_SERIALIZATION_LIBS} )
target_compile_definitions(GraphMol PRIVATE RDKIT_GRAPHMOL_BUILD)
if(RDK_USE_URF)
target_link_libraries(GraphMol PUBLIC ${RDK_URF_LIBS})
if(NOT WIN32 AND RDK_INSTALL_STATIC_LIBS)
target_link_libraries(GraphMol_static PUBLIC ${RDK_URF_LIBS}_static)
endif()
endif()
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
SubstanceGroup.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(GenericGroups)
add_subdirectory(ChemReactions)
add_subdirectory(ChemTransforms)
add_subdirectory(TautomerQuery)
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(CIPLabeler)
add_subdirectory(Deprotect)
if(RDK_BUILD_STRUCTCHECKER_SUPPORT)
add_subdirectory(StructChecker)
endif()
add_subdirectory(ReducedGraphs)
add_subdirectory(Trajectory)
add_subdirectory(SubstructLibrary)
add_subdirectory(RGroupDecomposition)
if(RDK_BUILD_XYZ2MOL_SUPPORT)
add_subdirectory(DetermineBonds)
endif()
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 CMAKE_CXX_COMPILER_VERSION VERSION_LESS_EQUAL 4.8)
message("Skipping SLN build with gcc version <= 4.8")
else()
add_subdirectory(SLNParse)
endif()
endif()
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
endif()
add_subdirectory(MolStandardize)
add_subdirectory(ScaffoldNetwork)
add_subdirectory(MolEnumerator)
add_subdirectory(Abbreviations)
rdkit_test(graphmolTest1 test1.cpp LINK_LIBRARIES FileParsers SmilesParse GraphMol
SubstructMatch ForceFieldHelpers ForceField)
rdkit_test(graphmolcpTest cptest.cpp LINK_LIBRARIES SmilesParse GraphMol)
rdkit_test(graphmolqueryTest querytest.cpp LINK_LIBRARIES SubstructMatch SmilesParse GraphMol)
rdkit_test(graphmolMolOpsTest molopstest.cpp
LINK_LIBRARIES SubstructMatch FileParsers
SmilesParse GraphMol )
rdkit_test(graphmoltestChirality testChirality.cpp
LINK_LIBRARIES SmilesParse FileParsers
GraphMol )
rdkit_test(graphmoltestPickler testPickler.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol )
rdkit_test(graphmoltestPicklerGlobalSetting testPicklerGlobalSettings.cpp
LINK_LIBRARIES SmilesParse SubstructMatch FileParsers GraphMol )
rdkit_test(graphmolIterTest itertest.cpp LINK_LIBRARIES SmilesParse GraphMol )
rdkit_test(hanoiTest hanoitest.cpp LINK_LIBRARIES
SubstructMatch SmilesParse FileParsers GraphMol
)
rdkit_test(graphmolMemTest1 memtest1.cpp LINK_LIBRARIES SmilesParse GraphMol )
rdkit_test(resMolSupplierTest resMolSupplierTest.cpp
LINK_LIBRARIES SmilesParse GraphMol SubstructMatch FileParsers)
rdkit_test(molBundleTest testMolBundle.cpp
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 )
rdkit_catch_test(graphmolTestsCatch catch_graphmol.cpp
LINK_LIBRARIES SubstructMatch FileParsers SmilesParse GraphMol )
rdkit_catch_test(graphmolSGroupCatch catch_sgroups.cpp
LINK_LIBRARIES SmilesParse FileParsers GraphMol )
rdkit_catch_test(graphmolAdjustQueryCatch catch_adjustquery.cpp
LINK_LIBRARIES SubstructMatch FileParsers SmilesParse GraphMol )
rdkit_catch_test(chiralityTestsCatch catch_chirality.cpp
LINK_LIBRARIES FileParsers SmilesParse GraphMol )
rdkit_catch_test(canonTestsCatch catch_canon.cpp
LINK_LIBRARIES FileParsers SmilesParse GraphMol )
rdkit_catch_test(moliteratorTestsCatch catch_moliterators.cpp
LINK_LIBRARIES SubstructMatch SmilesParse GraphMol )
|
