mirror of
https://github.com/rdkit/rdkit.git
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86141183c1
* Fixes #8379 * check in some working tests * test passes * test passes * test passes * test passes * test passes * ensure that the invariants flush the streams on failure * tests pass * test passes * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * tests pass * Fixes #8391 * tests pass * fix a test with legacy not clear why this was not causing problems before * make a test work * Fixes #8396 * gcc builds work * fingerprint tests pass * mention backwards incompatible change * fix a problem with FindMolChiralCenters * more testing details * enable the test status output * Fixes #8432 fix a bug in double-bond stereo handling for template matching * all depictor tests pass * use the new-stereo chiral ranks in the depiction code * always assign new-stereo chiral ranks * make _ChiralAtomRank a computed property This is analogous to _CIPRank * tweak to the way the atom ordering is computed for 2D coordinate generation * update two expected results * backup * response to review * tests pass * tests pass --------- Co-authored-by: = <=>
75 lines
2.6 KiB
CMake
75 lines
2.6 KiB
CMake
rdkit_library(MolStandardize
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Pipeline.cpp
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MolStandardize.cpp
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Metal.cpp
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Normalize.cpp
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Validate.cpp
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Charge.cpp
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Tautomer.cpp
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Fragment.cpp
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FragmentCatalog/FragmentCatalogEntry.cpp
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FragmentCatalog/FragmentCatalogParams.cpp
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FragmentCatalog/FragmentCatalogUtils.cpp
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AcidBaseCatalog/AcidBaseCatalogEntry.cpp
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AcidBaseCatalog/AcidBaseCatalogParams.cpp
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AcidBaseCatalog/AcidBaseCatalogUtils.cpp
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TransformCatalog/TransformCatalogEntry.cpp
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TransformCatalog/TransformCatalogParams.cpp
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TransformCatalog/TransformCatalogUtils.cpp
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TautomerCatalog/TautomerCatalogEntry.cpp
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TautomerCatalog/TautomerCatalogParams.cpp
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TautomerCatalog/TautomerCatalogUtils.cpp
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LINK_LIBRARIES ChemReactions ChemTransforms SmilesParse SubstructMatch GraphMol )
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target_compile_definitions(MolStandardize PRIVATE RDKIT_MOLSTANDARDIZE_BUILD)
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rdkit_headers(
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Pipeline.h
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MolStandardize.h
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Metal.h
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Normalize.h
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Validate.h
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Charge.h
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Tautomer.h
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Fragment.h
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DEST GraphMol/MolStandardize)
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rdkit_headers(
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FragmentCatalog/FragmentCatalogEntry.h
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FragmentCatalog/FragmentCatalogParams.h
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FragmentCatalog/FragmentCatalogUtils.h
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DEST GraphMol/MolStandardize/FragmentCatalog)
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rdkit_headers(
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AcidBaseCatalog/AcidBaseCatalogEntry.h
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AcidBaseCatalog/AcidBaseCatalogParams.h
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AcidBaseCatalog/AcidBaseCatalogUtils.h
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DEST GraphMol/MolStandardize/AcidBaseCatalog)
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rdkit_headers(
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TransformCatalog/TransformCatalogEntry.h
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TransformCatalog/TransformCatalogParams.h
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TransformCatalog/TransformCatalogUtils.h
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DEST GraphMol/MolStandardize/TransformCatalog)
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rdkit_headers(
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TautomerCatalog/TautomerCatalogEntry.h
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TautomerCatalog/TautomerCatalogParams.h
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TautomerCatalog/TautomerCatalogUtils.h
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DEST GraphMol/MolStandardize/TautomerCatalog)
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if(RDK_BUILD_PYTHON_WRAPPERS)
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add_subdirectory(Wrap)
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endif()
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rdkit_test(molStandardizeTest test1.cpp LINK_LIBRARIES MolStandardize )
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rdkit_test(molNormalizeTest testNormalize.cpp LINK_LIBRARIES MolStandardize )
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rdkit_test(molValidateTest testValidate.cpp LINK_LIBRARIES MolStandardize )
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rdkit_test(molChargeTest testCharge.cpp LINK_LIBRARIES MolStandardize )
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rdkit_test(molTautomerTest testTautomer.cpp LINK_LIBRARIES CIPLabeler MolStandardize )
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rdkit_test(molStandardizeSmallTest test2.cpp LINK_LIBRARIES MolStandardize )
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rdkit_test(molFragmentTest testFragment.cpp LINK_LIBRARIES MolStandardize )
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rdkit_catch_test(molStandardizeCatchTest catch_tests.cpp LINK_LIBRARIES MolStandardize )
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rdkit_catch_test(molStandardizePipelineTest testPipeline.cpp LINK_LIBRARIES MolStandardize)
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