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
|
remove_definitions(-DRDKIT_GRAPHMOL_BUILD)
rdkit_python_extension(rdchem
rdchem.cpp Table.cpp Atom.cpp Bond.cpp Mol.cpp
Conformer.cpp RingInfo.cpp EditableMol.cpp MonomerInfo.cpp
ResonanceMolSupplier.cpp MolBundle.cpp StereoGroup.cpp SubstanceGroup.cpp
Chirality.cpp
DEST Chem
LINK_LIBRARIES
SmilesParse ChemTransforms SubstructMatch GraphMol)
rdkit_python_extension(rdmolops
rdmolops.cpp MolOps.cpp
ChiralityOps.cpp
DEST Chem
LINK_LIBRARIES
ChemReactions Depictor
FileParsers SubstructMatch Fingerprints ChemTransforms
Subgraphs SmilesParse MolTransforms GraphMol )
rdkit_python_extension(rdqueries
rdqueries.cpp Queries.cpp
DEST Chem
LINK_LIBRARIES
GraphMol )
if(RDK_BUILD_MAEPARSER_SUPPORT)
set (maesupplier MaeMolSupplier.cpp)
include_directories(${maeparser_INCLUDE_DIRS})
endif()
if(RDK_BUILD_COMPRESSED_SUPPLIERS)
find_package(Boost ${RDK_BOOST_VERSION} COMPONENTS iostreams REQUIRED)
if (NOT Boost_USE_STATIC_LIBS)
add_definitions("-DBOOST_IOSTREAMS_DYN_LINK")
endif()
set(rdmolfiles_sources rdmolfiles.cpp
ForwardSDMolSupplier.cpp ${maesupplier}
SDMolSupplier.cpp TDTMolSupplier.cpp
SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp
TDTWriter.cpp CompressedSDMolSupplier.cpp
PDBWriter.cpp
MultithreadedSmilesMolSupplier.cpp
MultithreadedSDMolSupplier.cpp)
else(RDK_BUILD_COMPRESSED_SUPPLIERS)
set(rdmolfiles_sources rdmolfiles.cpp
ForwardSDMolSupplier.cpp ${maesupplier}
SDMolSupplier.cpp TDTMolSupplier.cpp
SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp
TDTWriter.cpp
PDBWriter.cpp
MultithreadedSmilesMolSupplier.cpp
MultithreadedSDMolSupplier.cpp)
endif(RDK_BUILD_COMPRESSED_SUPPLIERS)
rdkit_python_extension(rdmolfiles
${rdmolfiles_sources}
DEST Chem
LINK_LIBRARIES SubstructMatch
SmilesParse FileParsers GraphMol
RDGeometryLib RDGeneral RDBoost)
rdkit_python_extension(rdtrajectory
Trajectory.cpp rdTrajectory.cpp
DEST Chem
LINK_LIBRARIES Trajectory RDGeometryLib RDGeneral RDBoost GraphMol)
if(RDK_BUILD_COMPRESSED_SUPPLIERS)
set_target_properties(rdmolfiles PROPERTIES DEFINE_SYMBOL SUPPORT_COMPRESSED_SUPPLIERS )
endif(RDK_BUILD_COMPRESSED_SUPPLIERS)
add_pytest(pyGraphMolWrap
${CMAKE_CURRENT_SOURCE_DIR}/rough_test.py)
add_pytest(pyTestConformerWrap
${CMAKE_CURRENT_SOURCE_DIR}/testConformer.py)
add_pytest(pyTestTrajectory
${CMAKE_CURRENT_SOURCE_DIR}/testTrajectory.py)
add_pytest(pyTestSGroups
${CMAKE_CURRENT_SOURCE_DIR}/testSGroups.py)
if (RDK_TEST_MULTITHREADED)
add_pytest(pyTestThreads
${CMAKE_CURRENT_SOURCE_DIR}/testThreads.py)
add_pytest(pyTestMultithreadedMolSupplier
${CMAKE_CURRENT_SOURCE_DIR}/testMultithreadedMolSupplier.py)
endif (RDK_TEST_MULTITHREADED)
add_pytest(pyTestPropertyLists
${CMAKE_CURRENT_SOURCE_DIR}/testPropertyLists.py)
add_pytest(pyCDXMLTest
${CMAKE_CURRENT_SOURCE_DIR}/test_cdxml.py)
|
