mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
4f2ec84e7b
* update .gitignore * foundation for 3D descriptors move PBF into core * cleanup work * a bit more cleanup * move the principal moments calc to MolTransforms * cleanup * cleanups * add caching of the principal moments and values * do not include the 3D descriptors in MolDescriptors.h * the properties are computed * add PMI descriptors and tests * add tests for NPR descriptors * return 0 when the largest PMI is zero * PMI edge case tests * NPR edge case tests * PBF edge case tests * PBF edge case tests * more edge cases * add a few more 3d descriptors * add defns to docs * tests for the new descriptors * add versions to new descriptors * add 3d descriptors to python wrapper * add eigen support to the travis build * try to get non-windows builds working * remove computeCovarianceMatrix() from java wrapper * make pmi property names "private"
38 lines
1.4 KiB
CMake
38 lines
1.4 KiB
CMake
if(RDK_BUILD_DESCRIPTORS3D)
|
|
set(DESC3D_HDRS MolDescriptors3D.h PBF.h PMI.h)
|
|
set(DESC3D_SOURCES PBF.cpp PMI.cpp)
|
|
endif(RDK_BUILD_DESCRIPTORS3D)
|
|
|
|
rdkit_library(Descriptors
|
|
Crippen.cpp MolDescriptors.cpp MolSurf.cpp Lipinski.cpp ConnectivityDescriptors.cpp
|
|
MQN.cpp
|
|
Property.cpp
|
|
${DESC3D_SOURCES}
|
|
LINK_LIBRARIES PartialCharges SmilesParse FileParsers Subgraphs SubstructMatch MolTransforms GraphMol
|
|
EigenSolvers ${RDKit_THREAD_LIBS})
|
|
|
|
|
|
|
|
rdkit_headers(Crippen.h Lipinski.h
|
|
MolDescriptors.h
|
|
MolSurf.h
|
|
ConnectivityDescriptors.h MQN.h
|
|
RegisterDescriptor.h
|
|
Property.h
|
|
${DESC3D_HDRS}
|
|
DEST GraphMol/Descriptors)
|
|
|
|
rdkit_test(testDescriptors test.cpp
|
|
LINK_LIBRARIES PartialCharges Descriptors FileParsers SmilesParse Subgraphs SubstructMatch MolTransforms GraphMol EigenSolvers DataStructs RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
|
|
|
|
if(RDK_BUILD_DESCRIPTORS3D)
|
|
rdkit_test(testPBF testPBF.cpp
|
|
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
|
|
rdkit_test(test3D test3D.cpp
|
|
LINK_LIBRARIES Descriptors FileParsers SmilesParse MolTransforms GraphMol DataStructs EigenSolvers RDGeneral RDGeometryLib ${RDKit_THREAD_LIBS} )
|
|
endif(RDK_BUILD_DESCRIPTORS3D)
|
|
|
|
|
|
|
|
add_subdirectory(Wrap)
|