Files
rdkit/Code/DistGeom
nmaeder 3f3ff3858a Refactor distgeom minimizations (#7652)
* refactor skeleton

* fix contribs

* adapt documentation

* clarify function names

* make variable names more readable and update documentation

* switch boost dynamic bitset with std::vector<bool>

* clearer const name

* fix typo and go back to dynamic bitset

* go back to old function signature

* add inline overload with fewer arguments

* remove unecessary doc lines and add tol to distance directly in function call

* use constexpr for known distance force constant

* update documentation

* enhance documentation

* english

Co-authored-by: Greg Landrum <greg.landrum@gmail.com>

* make changes requested by @greglandrum

* make all constexprs

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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2024-07-25 06:14:12 +02:00
..
2024-06-26 04:42:33 +02:00
2019-04-16 12:05:47 -04:00