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
|
rdkit_python_extension(rdchem
rdchem.cpp Table.cpp Atom.cpp Bond.cpp Mol.cpp
Conformer.cpp RingInfo.cpp EditableMol.cpp
DEST Chem
LINK_LIBRARIES
SmilesParse ChemTransforms SubstructMatch GraphMol RDGeometryLib RDGeneral RDBoost)
rdkit_python_extension(rdmolops
rdmolops.cpp MolOps.cpp
DEST Chem
LINK_LIBRARIES
FileParsers SubstructMatch Fingerprints ChemTransforms
Catalogs Subgraphs SmilesParse GraphMol RDGeometryLib DataStructs RDGeneral RDBoost )
if(RDK_BUILD_COMPRESSED_SUPPLIERS)
find_package(Boost 1.39.0 COMPONENTS iostreams REQUIRED)
set(rdmolfiles_sources rdmolfiles.cpp
ForwardSDMolSupplier.cpp
SDMolSupplier.cpp TDTMolSupplier.cpp
SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp
TDTWriter.cpp CompressedSDMolSupplier.cpp )
else(RDK_BUILD_COMPRESSED_SUPPLIERS)
set(rdmolfiles_sources rdmolfiles.cpp
ForwardSDMolSupplier.cpp
SDMolSupplier.cpp TDTMolSupplier.cpp
SmilesMolSupplier.cpp SmilesWriter.cpp SDWriter.cpp
TDTWriter.cpp)
endif(RDK_BUILD_COMPRESSED_SUPPLIERS)
rdkit_python_extension(rdmolfiles
${rdmolfiles_sources}
DEST Chem
LINK_LIBRARIES SmilesParse FileParsers GraphMol
RDGeometryLib RDGeneral RDBoost)
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)
|
