mirror of
https://github.com/rdkit/rdkit.git
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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>
25 lines
889 B
Plaintext
25 lines
889 B
Plaintext
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RDKit 3D
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10 9 0 0 0 0 0 0 0 0999 V2000
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0.2930 -0.4542 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.7942 0.3664 0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
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-0.6862 1.5456 0.7433 O 0 0 0 0 0 0 0 0 0 0 0 0
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-1.9158 -0.3486 0.6887 O 0 0 0 0 0 0 0 0 0 0 0 0
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1.4946 0.3556 -0.5124 N 0 0 0 0 0 0 0 0 0 0 0 0
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0.5618 -1.2981 0.3856 H 0 0 0 0 0 1 0 0 0 0 0 0
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-0.0975 -0.8242 -1.2086 H 0 0 0 0 0 1 0 0 0 0 0 0
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-1.8682 -1.2777 0.3928 H 0 0 0 0 0 1 0 0 0 0 0 0
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1.2109 1.1799 -1.0495 H 0 0 0 0 0 1 0 0 0 0 0 0
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1.8017 0.7553 0.3789 H 0 0 0 0 0 1 0 0 0 0 0 0
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1 2 1 0
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2 3 2 0
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2 4 1 0
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1 5 1 0
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1 6 1 0
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1 7 1 0
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4 8 1 0
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5 9 1 0
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M END
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