mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-03 21:44:30 +08:00
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>
43 lines
1.6 KiB
Plaintext
43 lines
1.6 KiB
Plaintext
|
|
RDKit 3D
|
|
|
|
19 18 0 0 0 0 0 0 0 0999 V2000
|
|
0.6440 -1.2602 -0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
0.8855 -0.5513 0.4503 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-0.9358 0.3975 0.6790 S 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-2.0943 -0.8949 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-3.4951 -0.4536 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-4.4404 -0.2335 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
1.9854 0.8708 0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
3.3865 0.4018 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
4.4551 0.7529 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
-1.9676 -1.0842 -0.9209 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
-1.8859 -1.8242 0.6901 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
-3.7501 -0.3259 1.5085 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
-4.2407 -0.3523 -1.5266 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
-5.4393 0.0779 -0.1757 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
1.9393 1.5323 1.0044 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
1.6101 1.4133 -0.7404 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
3.5232 -0.2608 -0.9815 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
4.3769 1.4163 1.4564 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
5.4431 0.3781 0.3480 H 0 0 0 0 0 1 0 0 0 0 0 0
|
|
1 2 2 0
|
|
2 3 1 0
|
|
3 4 1 0
|
|
4 5 1 0
|
|
5 6 2 3
|
|
2 7 1 0
|
|
7 8 1 0
|
|
8 9 2 3
|
|
4 10 1 0
|
|
4 11 1 0
|
|
5 12 1 0
|
|
6 13 1 0
|
|
6 14 1 0
|
|
7 15 1 0
|
|
7 16 1 0
|
|
8 17 1 0
|
|
9 18 1 0
|
|
9 19 1 0
|
|
M END
|