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
|
if(RDK_BUILD_MAEPARSER_SUPPORT)
include_directories(${maeparser_INCLUDE_DIRS})
set(maesupplier MaeMolSupplier.cpp MaeWriter.cpp)
endif()
rdkit_library(FileParsers
CDXMLParser.cpp
Mol2FileParser.cpp MolFileParser.cpp
MolSGroupParsing.cpp MolSGroupWriting.cpp
MolFileStereochem.cpp MolFileWriter.cpp
ForwardSDMolSupplier.cpp SDMolSupplier.cpp SDWriter.cpp
SmilesMolSupplier.cpp
SmilesWriter.cpp
TDTMolSupplier.cpp
TDTWriter.cpp
TplFileParser.cpp TplFileWriter.cpp
PDBParser.cpp PDBWriter.cpp
CMLWriter.cpp XYZFileWriter.cpp XYZFileParser.cpp
${maesupplier}
ProximityBonds.cpp
SequenceParsers.cpp SequenceWriters.cpp
SVGParser.cpp PNGParser.cpp
MultithreadedMolSupplier.cpp
MultithreadedSmilesMolSupplier.cpp
MultithreadedSDMolSupplier.cpp
LINK_LIBRARIES GenericGroups Depictor SmilesParse ChemTransforms GraphMol ${RDK_MAEPARSER_LIBS})
target_compile_definitions(FileParsers PRIVATE RDKIT_FILEPARSERS_BUILD)
rdkit_headers(CDXMLParser.h
FileParsers.h
FileParserUtils.h
MolFileStereochem.h
FileWriters.h
MolSupplier.h MolSupplier.v1API.h
MolWriters.h
SequenceParsers.h SequenceWriters.h
GeneralFileReader.h
MultithreadedMolSupplier.h
MultithreadedSmilesMolSupplier.h
MultithreadedSDMolSupplier.h
PNGParser.h
DEST GraphMol/FileParsers)
rdkit_test(fileParsersTest1 test1.cpp
LINK_LIBRARIES FileParsers SubstructMatch)
rdkit_test(testAtropisomers testAtropisomers.cpp
LINK_LIBRARIES FileParsers SubstructMatch)
rdkit_catch_test(testSquiggleDoubleBonds testSquiggleDoubleBonds.cpp
LINK_LIBRARIES FileParsers SubstructMatch)
rdkit_test(testMolSupplier testMolSupplier.cpp
LINK_LIBRARIES FileParsers RDStreams)
rdkit_test(testGeneralFileReader testGeneralFileReader.cpp
LINK_LIBRARIES FileParsers RDStreams)
if(RDK_TEST_MULTITHREADED)
rdkit_test(testMultithreadedMolSupplier testMultithreadedMolSupplier.cpp
LINK_LIBRARIES FileParsers Fingerprints RDStreams)
endif(RDK_TEST_MULTITHREADED)
rdkit_test(testMolWriter testMolWriter.cpp LINK_LIBRARIES FileParsers)
rdkit_test(testTplParser testTpls.cpp LINK_LIBRARIES FileParsers GraphMol)
rdkit_test(testMol2ToMol testMol2ToMol.cpp LINK_LIBRARIES FileParsers)
rdkit_test(testSequence testSequence.cpp LINK_LIBRARIES FileParsers)
rdkit_test(testExtendedStereoParsing testExtendedStereoParsing.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(fileParsersCatchTest file_parsers_catch.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(testPropertyLists testPropertyLists.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(XYZFileParserCatchTest XYZFileParserCatchTest.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(cdxmlParserCatchTest cdxml_parser_catch.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(molfileStereoCatchTest molfile_stereo_catch.cpp
LINK_LIBRARIES FileParsers CIPLabeler Subgraphs)
rdkit_catch_test(connectTheDotsTest connectTheDots_catch.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(v2MolSuppliers v2_suppliers_catch.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(v2FileParsersCatchTest v2_file_parsers_catch.cpp
LINK_LIBRARIES FileParsers)
rdkit_catch_test(atropisomersCatch atropisomers_catch.cpp
LINK_LIBRARIES FileParsers)
if(RDK_TEST_MULTITHREADED AND RDK_BUILD_THREADSAFE_SSS)
rdkit_catch_test(multithreadedSupplierCatchTest multithreaded_supplier_catch.cpp
LINK_LIBRARIES FileParsers)
endif()
|
