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rdkit/Code/DistGeom
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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
..
Wrap
Reformat Python code for 2023.03 release (#6294)
2023-04-28 06:53:56 +02:00
BoundsMatrix.h
Run clang-format against header files (#4143)
2021-06-08 07:57:51 +02:00
ChiralSet.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00
ChiralViolationContrib.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
ChiralViolationContrib.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
CMakeLists.txt
switch to using target_compile_definitions instead of add_definitions (#3350)
2020-08-21 04:49:07 +02:00
DistGeomUtils.cpp
Fixes #7181 (#7206)
2024-03-12 04:47:22 +01:00
DistGeomUtils.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
DistViolationContrib.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
DistViolationContrib.h
Run clang-tidy (modernize-use-override) (#4251)
2021-07-01 05:18:56 +02:00
FourthDimContrib.h
a few doxygen comment fixes (#4368)
2021-08-09 04:58:01 +02:00
testDistGeom.cpp
Modernize deprecated header inclusion (#3137)
2020-05-04 10:40:57 +02:00
TriangleSmooth.cpp
Run clang-format against cpp (#4358)
2021-10-20 04:25:27 +02:00
TriangleSmooth.h
clang-tidy-7 pass (#2408)
2019-04-16 12:05:47 -04:00