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

..

1oir_conf.mol

initial import

2006-05-06 22:20:08 +00:00

1oir_trans.mol

initial import

2006-05-06 22:20:08 +00:00

1oir.mol

initial import

2006-05-06 22:20:08 +00:00

bzr_data.sdf

add some tests for an observed multi-threading bug

2015-07-30 09:46:03 +02:00

Issue241.mol

initial import

2006-05-06 22:20:08 +00:00

probe_mol.sdf

add getO3AForProbeConfs()

2015-03-12 06:10:23 +01:00

ref_e2.sdf

- implemented Open3DALIGN-like alignment functionality (from both

2013-09-29 17:03:14 +02:00

symmetric.confs.sdf

Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896)

2023-11-22 17:35:06 +01:00

symmetric.mol

Add multithreading to getBestRMS and new getAllConformerBestRMS (#6896)

2023-11-22 17:35:06 +01:00