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rdkit_library(ForceField
ForceField.cpp AngleConstraint.cpp AngleConstraints.cpp
DistanceConstraint.cpp DistanceConstraints.cpp
PositionConstraint.cpp TorsionConstraint.cpp
UFF/AngleBend.cpp UFF/BondStretch.cpp UFF/Nonbonded.cpp
UFF/Inversion.cpp UFF/Inversions.cpp UFF/TorsionAngle.cpp
UFF/Params.cpp UFF/Utils.cpp
MMFF/AngleBend.cpp MMFF/BondStretch.cpp MMFF/StretchBend.cpp
MMFF/OopBend.cpp MMFF/TorsionAngle.cpp MMFF/Nonbonded.cpp
MMFF/Params.cpp
LINK_LIBRARIES Optimizer Trajectory)
target_compile_definitions(ForceField PRIVATE RDKIT_FORCEFIELD_BUILD)
rdkit_headers(Contrib.h
ForceField.h
AngleConstraint.h
AngleConstraints.h
DistanceConstraint.h
DistanceConstraints.h
PositionConstraint.h
TorsionConstraint.h
DEST ForceField)
rdkit_headers(UFF/AngleBend.h
UFF/BondStretch.h
UFF/Contribs.h
UFF/DistanceConstraint.h
UFF/AngleConstraint.h
UFF/TorsionConstraint.h
UFF/PositionConstraint.h
UFF/Nonbonded.h
UFF/Params.h
UFF/Utils.h
UFF/Inversion.h
UFF/Inversions.h
UFF/TorsionAngle.h DEST ForceField/UFF)
rdkit_headers(MMFF/AngleBend.h
MMFF/BondStretch.h
MMFF/StretchBend.h
MMFF/OopBend.h
MMFF/TorsionAngle.h
MMFF/Nonbonded.h
MMFF/Contribs.h
MMFF/DistanceConstraint.h
MMFF/AngleConstraint.h
MMFF/TorsionConstraint.h
MMFF/PositionConstraint.h
MMFF/Params.h DEST ForceField/MMFF)
rdkit_catch_test(ForceFieldsCatch
catch_tests.cpp
LINK_LIBRARIES
ForceField ForceFieldHelpers)
add_subdirectory(UFF)
add_subdirectory(MMFF)
if(RDK_BUILD_PYTHON_WRAPPERS)
add_subdirectory(Wrap)
endif()
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