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c90cee9b77
* Add RealValueVect.
* Add UniformRealValueGrid3D
* Add Molecular Interaction Fields (MIFs)
* line endings
* cherry-pick f1bc94a4c8
* format
* Adapt tests for python3.
* Adapt RealValueVector pickling for python3.
* Speed-up of MIF calculations.
* Bugfix in MIFDescriptors.cpp.
* all tests pass
* clean up some memory leaks
* update copyrights
* rename
* rename the library
* complete the rename
* lost file
* another forgotten file
* cleanup
* clang-tidy
* clang-tidy
* windows DLL builds work
* python wrapper and tests cleanup
* convert to catch2 testing
* switch RealValueVect to use std::vector
* remove obsolete friend
* - Replace explicit loops with stdlib implicit equivalents
- Replace explicit types with auto where possible
- Avoid unnecessary copy operations where possible
- Replace raw pointers with exception-safe unique_ptr
- Replace C-style #define with constexpr
- Replace C-style casts with C++ casts
- Replace C-style arrays with std::vector
- Avoid code duplication with templated operators
- Replace VdWaals class taking multiple atom type definitions and force-field name as string parameter with force-field-specific classes deriving from an abstract VdWaals class
- Replace x,y,z doubles with Point3D class where possible
- Removed unused (and untested) DistanceToClosestAtom class
- Renamed some variables and functions for better clarity
- Converted tabs to spaces
- Made the mol parameter in cube read/write functions optional for convenience
- Made the Python wrappers more pythonic (e.g., avoid C++-style passing objects as parameters which are modified in place)
- Implemented alternative Python class constructors using boost::python::make_constructor rather than with external non-class functions
- The Python wrappers taking a sequence of Point3D now take a sequence of sequences, such that the output of Conformer.GetPositions() can be passed
- Made the Python wrapper sequence parsing more robust
- Removed duplicated code from Python wrappers
* - avoid an unnecessary copy
* progress
* works
* more cleanup
* all tests pass
* changes in response to review
---------
Co-authored-by: dfhahn <dfhahn@users.noreply.github.com>
Co-authored-by: ptosco <paolo.tosco@novartis.com>
17 lines
636 B
CMake
17 lines
636 B
CMake
rdkit_library(MolInteractionFields MIFDescriptors.cpp LINK_LIBRARIES ForceFieldHelpers ForceField DataStructs RDGeneral GraphMol SmilesParse)
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target_compile_definitions(MolInteractionFields PRIVATE RDKIT_MOLINTERACTIONFIELDS_BUILD)
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rdkit_headers(MIFDescriptors.h DEST GraphMol/MolInteractionFields)
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rdkit_catch_test(testMIF testMIF.cpp LINK_LIBRARIES MolInteractionFields DistGeomHelpers DistGeometry ForceFieldHelpers ForceField
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PartialCharges SubstructMatch FileParsers SmilesParse
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MolAlign MolTransforms
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GraphMol
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Optimizer EigenSolvers
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Alignment
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DataStructs RDGeometryLib RDGeneral
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${RDKit_THREAD_LIBS} )
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add_subdirectory(Wrap)
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