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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>
31 lines
1.1 KiB
Plaintext
31 lines
1.1 KiB
Plaintext
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RDKit 3D
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12 12 0 0 0 0 0 0 0 0999 V2000
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0.2382 1.3412 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.0854 0.8829 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
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-1.3477 -0.4803 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.2845 -1.3711 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.0306 -0.8890 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
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1.3508 0.4814 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
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2.5500 0.9088 -0.1503 O 0 0 0 0 0 0 0 0 0 0 0 0
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0.4199 2.4152 -0.0292 H 0 0 0 0 0 1 0 0 0 0 0 0
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-1.8952 1.6020 0.1073 H 0 0 0 0 0 1 0 0 0 0 0 0
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-2.3666 -0.8435 0.1395 H 0 0 0 0 0 1 0 0 0 0 0 0
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-0.4587 -2.4410 0.0315 H 0 0 0 0 0 1 0 0 0 0 0 0
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1.8488 -1.6066 -0.1046 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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1 8 1 0
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2 9 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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M CHG 1 7 -1
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M END
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