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It looks like there might be some broken tests for the compute side of things but the conformer tests are still working. |
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Cool. Thanks, Josh. I'm behind on my testing for conformer gen, so I may add some more tests to this branch to help me sleep at night. I'll go ahead and merge when this is ready! |
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No problem, I also need to explicitly code up a slightly different path when the number of processors is 1 as I got some strange behaviour in testing I should be able to do this tomorrow if you can hold off on the merge. |
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Sounds good. I'll add the tests to |
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Description
This PR wraps the conformer generation function with a process pool to help speed up the step. By default, the pool will use all available processors but I have also exposed the argument to the CLI.
The time taken to generate conformers for the ~200 jacs set of ligands is reduced from ~6mins to 30s.
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