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I followed your work and use PoseCheck to calculate clash and strain energy since last year. Recently I pulled your update and re-calculated those numbers and found a severe mismatch between strain energy.
Previously, the 25%, 50%, 75% percentiles of the CrossDocked test set are: 36, 114, 205, quite reasonable.
However, after pulling, the numbers become: 1.08, 3.56, 6.19.
This is a BIG PROBLEM.
Can you re-check your updated code to ensure your new version can reproduce your paper results?
I think your last commint in 2023 should be the version of your paper results.
Thanks,
Yanru
The text was updated successfully, but these errors were encountered:
Dear authors,
I followed your work and use PoseCheck to calculate clash and strain energy since last year. Recently I pulled your update and re-calculated those numbers and found a severe mismatch between strain energy.
Previously, the 25%, 50%, 75% percentiles of the CrossDocked test set are: 36, 114, 205, quite reasonable.
However, after pulling, the numbers become: 1.08, 3.56, 6.19.
This is a BIG PROBLEM.
Can you re-check your updated code to ensure your new version can reproduce your paper results?
I think your last commint in 2023 should be the version of your paper results.
Thanks,
Yanru
The text was updated successfully, but these errors were encountered: