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3 Commits

Author SHA1 Message Date
Greg Landrum
16d2842f08 Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896) 
* first pass at multithreaded getBestRMS

* add that to the python wrappers

* add getAllConformerBestRMS()

* more testing

* doc strings

* add forgotten test file

* change in response to review
fix the dumb logic error in thread count determination

* update the tests for the new catch
 2023-11-22 17:35:06 +01:00
Greg Landrum
2957ab4576 switch to catch2 v3 (#6898) 
* switch to catch2 v3
Fixes #6894

* fix a couple of problems noticed in the CI builds

* more warning cleanup

* changes in response to review
 2023-11-15 06:45:42 +01:00
Greg Landrum
f7a98cf718 Support conjugated terminal groups in GetBestRMS() (#5322) 
* add symmetrizeConjugatedTerminalGroups to GetBestRMS()

* make the tests clearer
 2022-06-21 15:08:47 +02:00