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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>
34 lines
1.2 KiB
Plaintext
34 lines
1.2 KiB
Plaintext
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RDKit 3D
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14 14 0 0 0 0 0 0 0 0999 V2000
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0.4170 1.1370 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.9590 1.3799 -0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.8555 0.3211 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3746 -0.9799 0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.0024 -1.2169 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
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0.9105 -0.1566 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.2846 -0.4086 -0.0596 N 0 0 0 0 0 0 0 0 0 0 0 0
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1.1021 1.9702 -0.2828 H 0 0 0 0 0 1 0 0 0 0 0 0
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-1.3281 2.3937 -0.3053 H 0 0 0 0 0 1 0 0 0 0 0 0
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-2.9258 0.5070 -0.0783 H 0 0 0 0 0 1 0 0 0 0 0 0
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-2.0689 -1.8130 0.1395 H 0 0 0 0 0 1 0 0 0 0 0 0
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0.3606 -2.2405 0.1624 H 0 0 0 0 0 1 0 0 0 0 0 0
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2.8627 0.3792 0.2145 H 0 0 0 0 0 1 0 0 0 0 0 0
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2.5718 -1.2725 0.3891 H 0 0 0 0 0 1 0 0 0 0 0 0
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1 2 2 0
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2 3 1 0
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3 4 2 0
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4 5 1 0
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5 6 2 0
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6 7 1 0
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6 1 1 0
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3 10 1 0
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4 11 1 0
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5 12 1 0
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7 13 1 0
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7 14 1 0
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M END
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