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rdkit/Code/GraphMol/DistGeomHelpers
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Greg Landrum 81af0dbd63 add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270) 
* expose symmetrizeTerminalAtoms() to the public API

* support symmetrizing terminal groups in RMS pruning in confgen

* add that to the python wrapper

* add backwards compatibility note

* allow JSON config of the new option
2024-03-19 04:38:29 +01:00
..
test_data
Support atropisomers in the conformer generator (#7098)
2024-02-06 15:48:25 +01:00
Wrap
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
BoundsMatrixBuilder.cpp
Update distance bounds calculation for conjugated double bonds in macrocycles (#7032)
2024-01-17 08:42:09 +01:00
BoundsMatrixBuilder.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
catch_tests.cpp
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +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
add option to symmetrize conjugated terminal groups when RMS pruning conformers (#7270)
2024-03-19 04:38:29 +01:00
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
Update CI, remove some warnings (#6882)
2023-11-09 13:14:00 -05:00