Published February 17, 2025 | Version v1.3.0
Dataset Open

CI_testing_rbfe_results

  • 1. ROR icon Open Molecular Software Foundation

Description

NOTE: these datasets are for OpenFE's internal continuous integration testing only, and are not guaranteed to be scientifically accurate. This data should not be used in publications.

openfe testing datasets as of v1.3.0.

TYK2 openfe cli results data with differing file structures for testing:

rbfe_results_parallel_repeats: each protocol unit includes one simulation repeat, repeats are done in paralelle with output under "results_0", "results_1", "results_2"

rbfe_results_serial_repeats: each protocol unit includes 3 simulation repeats, all under "results/"

Files

Files (97.7 MB)

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md5:cc54afe32b56232339a9315f4c3d6d91
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md5:d7c5e04786d03e1280a74639c2981546
47.9 MB Download