mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
42eecc664d
* first pass, does not yet actually work * pass2, same problems * pass2, same problems * another test * new tests; bugfix * move the code out to a header * add a double bond example * enable auto-downloads of the code * move the function to its own namespace * first pass at a basic python wrapper * change coordgen commit used * try supporting bond stereo; does not currently work * cis/trans seems to now work. * first pass at templates; needs testing * use the fixed flag too * need mol align * expand test * initial pass at python wrapper for template * simplify tests * add an option to directly use a substructure match for alignment * scaling * add #define * Define a cache setting for RDK_COORDGEN_LIBS to allow these to be used in other packages * return the conformer id from addCoords * Make CoordGen the default when it’s available. This is a backup commit… the tests don’t even come close to passing. * add some debugging options for a bit * add alignment step to testing when using non-fixed coords * Add global to allow use of CoordGen to be disabled get the basic depictor tests working * make coordgen the default when it is available * make sure things continue to work when coordgen is disabled * get windows builds working * mods to get this building on windows. something is screwy with the fileParsersTest1 * no need to generate coords for the 1K C string * fix java wrappers * works on linux * update the (stupid) way dependencies were handled on windows. this allows a lot of cleanup of cmake files (still more to do) the linux build is unlikely to work due to the way _statics aren't handled * docs * extend forceRDKit applicability * switch coordgen version * try using templates * try to get the template dir finding reasonably robust w.r.t. conda install * continuing to iterate on the way the template file is installed * fix a problem caused by the merge * remove test that should never have been checked in * update expected results for cartridge tests * switch back to using the RDKit as the default coordinate generator
52 lines
1.6 KiB
CMake
52 lines
1.6 KiB
CMake
find_package(SWIG REQUIRED)
|
|
include(${SWIG_USE_FILE})
|
|
|
|
INCLUDE_DIRECTORIES(${CMAKE_CURRENT_SOURCE_DIR})
|
|
include_directories(${RDKit_CodeDir})
|
|
include_directories(${Boost_INCLUDE_DIRS})
|
|
|
|
SET(CMAKE_SWIG_FLAGS "")
|
|
|
|
|
|
set(swigRDKitLibSuffix "")
|
|
if(RDK_SWIG_STATIC AND (NOT MSVC))
|
|
set(swigRDKitLibSuffix "_static")
|
|
endif()
|
|
set(swigRDKitLibList "")
|
|
if(RDK_BUILD_AVALON_SUPPORT)
|
|
set(swigRDKitLibList "${swigRDKitLibList}AvalonLib;avalon_clib;")
|
|
endif(RDK_BUILD_AVALON_SUPPORT)
|
|
if(RDK_BUILD_INCHI_SUPPORT)
|
|
set(swigRDKitLibList "${swigRDKitLibList}RDInchiLib;${INCHI_LIBRARIES};")
|
|
endif(RDK_BUILD_INCHI_SUPPORT)
|
|
set(swigRDKitLibList "${swigRDKitLibList}"
|
|
"FilterCatalog;Catalogs;FMCS;MolDraw2D;FileParsers;SmilesParse;"
|
|
"Depictor;SubstructMatch;ChemReactions;Fingerprints;ChemTransforms;"
|
|
"Subgraphs;GraphMol;DataStructs;Trajectory;Descriptors;"
|
|
"PartialCharges;MolTransforms;DistGeomHelpers;DistGeometry;"
|
|
"ForceFieldHelpers;ForceField;EigenSolvers;Optimizer;MolAlign;"
|
|
"Alignment;SimDivPickers;RDGeometryLib;RDGeneral;"
|
|
)
|
|
#if(RDK_BUILD_COORDGEN_SUPPORT)
|
|
# set(swigRDKitLibList "${swigRDKitLibList};${RDK_COORDGEN_LIBS}")
|
|
#endif(RDK_BUILD_COORDGEN_SUPPORT)
|
|
set(swigRDKitLibs "")
|
|
foreach(swigRDKitLib ${swigRDKitLibList})
|
|
set(swigRDKitLibs "${swigRDKitLibs}${swigRDKitLib}${swigRDKitLibSuffix};")
|
|
endforeach()
|
|
set(swigRDKitLibs "${swigRDKitLibs}${Boost_SERIALIZATION_LIBRARY}")
|
|
|
|
set(RDKit_Wrapper_Libs ${swigRDKitLibs})
|
|
|
|
message("SUFFIX: ${swigRDKitLibSuffix}")
|
|
message("LIBS: ${RDKit_Wrapper_Libs}")
|
|
|
|
|
|
if(RDK_BUILD_SWIG_JAVA_WRAPPER)
|
|
add_subdirectory(gmwrapper)
|
|
endif()
|
|
|
|
if(RDK_BUILD_SWIG_CSHARP_WRAPPER)
|
|
add_subdirectory(csharp_wrapper)
|
|
endif()
|