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644296fe13
* 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>
39 lines
3.0 KiB
Plaintext
39 lines
3.0 KiB
Plaintext
Gaussian cube format generated by RDKit
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5 0 1.88973 0
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5 0 0 1.88973
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17 17 1.2903 0 0
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1 1 -1.2903 0 0
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0 2.5 5 7.5 10
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1 3.5 6 8.5 11
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0.1 2.6 5.1 7.6 10.1
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0.6 3.1 5.6 8.1 10.6
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2.1 4.6 7.1 9.6 12.1
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0.2 2.7 5.2 7.7 10.2
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0.7 3.2 5.7 8.2 10.7
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1.2 3.7 6.2 8.7 11.2
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1.7 4.2 6.7 9.2 11.7
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2.2 4.7 7.2 9.7 12.2
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0.3 2.8 5.3 7.8 10.3
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0.8 3.3 5.8 8.3 10.8
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1.3 3.8 6.3 8.8 11.3
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1.8 4.3 6.8 9.3 11.8
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0.4 2.9 5.4 7.9 10.4
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0.9 3.4 5.9 8.4 10.9
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1.4 3.9 6.4 8.9 11.4
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1.9 4.4 6.9 9.4 11.9
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2.4 4.9 7.4 9.9 12.4
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