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Add Summaries for Water Box Change#13

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badisa merged 2 commits into
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task/add-water-box-summaries
Apr 4, 2026
Merged

Add Summaries for Water Box Change#13
badisa merged 2 commits into
mainfrom
task/add-water-box-summaries

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@badisa

@badisa badisa commented Apr 2, 2026

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  • Summary for investigating the changes in Adjust Water Boxes based on Input Ligands tmd#94
  • Run on a subset of the results
  • Timings in this summary are off due to the machine running the benchmark running out of disk space for some edges and the edges having to be re-run. CDK8, SHP2 and PFKFB3 are the sets that triggered out of disk issues. The top level summary is also off.

badisa added 2 commits April 1, 2026 07:49
* SHP2, PFKFB3 and CDK8 have incorrect timings due to this
@badisa badisa merged commit 2ed9151 into main Apr 4, 2026
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@badisa badisa deleted the task/add-water-box-summaries branch April 4, 2026 13:02
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