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rdkit/Code/GraphMol/DistGeomHelpers
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John Mayfield 0b37f0f65d Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777) 
* Improved handling of SP/TB/OH reording in SMILES/SMARTS.

- add a getMaxNbors(tag) utility function to avoid repeated logic in multiple places
- tweak getChiralPermutation() for handling implicit/missing ligands (uses -1), allow inverse lookup
- use the tweaked chiral ordering in the reading/writing from SMILES

* clang-format run

* Reviewer requested changes.
- curly braces on all if conditions
- null check raw pointers with precondition.

* Correct additional test case introduced in the last year
2024-11-28 07:11:51 +01:00
..
test_data
Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)
2024-08-21 16:06:29 +02:00
Wrap
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
BoundsMatrixBuilder.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
BoundsMatrixBuilder.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
catch_tests.cpp
Improved handling of SP/TB/OH reording in SMILES/SMARTS. (#6777)
2024-11-28 07:11:51 +01:00
CMakeLists.txt
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
Embedder.cpp
Run clang-format across everything (#7849)
2024-09-26 13:39:02 +02:00
Embedder.h
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
EmbedderUtils.cpp
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
testDgeomHelpers.cpp
Ensure 13 bounds constraints are added to angles that are part of an improper torsion (#7729)
2024-08-21 16:06:29 +02:00