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6f3275f9274eb958492679cb9c9e4af7cd3cbba3
rdkit/Code/GraphMol/ForceFieldHelpers
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Greg Landrum 6f3275f927 Fixes #7181 (#7206) 
* Fixes #7181

adds a new constrainedAtoms member to the etkdgdetails structure which is used to propagate info about the coordMap into the ETK minimizations

* Update Code/DistGeom/DistGeomUtils.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

* Update Code/DistGeom/DistGeomUtils.cpp

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>

---------

Co-authored-by: Paolo Tosco <paolo.tosco.mail@gmail.com>
2024-03-12 04:47:22 +01:00
..
CrystalFF
Fixes #7181 (#7206)
2024-03-12 04:47:22 +01:00
MMFF
fixes #6728 (#6755)
2023-09-27 17:01:53 +02:00
UFF
Add inlines to ForceFieldHelpers header functions (#6356)
2023-05-13 06:45:56 +02:00
Wrap
fix GCC 13.2 warnings about redundant move in return statement (#7029)
2024-01-09 09:29:33 +01:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
FFConvenience.h
Add inlines to ForceFieldHelpers header functions (#6356)
2023-05-13 06:45:56 +02:00