4 Commits

Author	SHA1	Message	Date
Greg Landrum	436ecbebac	Allow Hs to be ignored in the RMSD alignment functions (#8976) ... * first pass at allowing Hs to be ignored in getBestRMS() * add support in getAllConformersBestRMS() * do getBestAlignmentTransform() * cleanup, error checking, and a fix * this is more painful than it seems like it should be * add python wrappers and tests * response to review	2025-12-04 18:37:59 +01:00
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