[scal444]

ITH and ISH group the rounded heavy-atom leverages with RDKit's clusterArray2, a greedy scan comparing the printed values with IsClose2. Lane 0 used to run the scan alone, and each leverage's printed text was built in character arrays that lived in local memory.

• The warp now runs the scan a cluster at a time: all lanes test up to 32 followers of the cluster's front at once and a ballot finds the first one that is not close.
• Cluster keys (leading zeros, length and leading integer of the printed fraction) are derived from the rounded significand's digits directly, with 32-bit division when the significand fits, so no text is built.
• exactPowerOfTen() multiplies binary-digit factors instead of indexing a table, which also lived in local memory.

The clustering follows RDKit's exactly as before, so results are unchanged.

[greptile-apps]

Confidence Score: 5/5

[Medium impact] The PR appears safe to merge; no actionable issues were found.

Summary

Speeds up GETAWAY’s ITH and ISH calculations without changing the scan’s grouping behavior.

• GETAWAY finds leverage clusters across the warp.

Review found no actionable issues. Builds and tests were not run.

_{Reviews (1) · Last reviewed commit: "Speed up GETAWAY ITH/ISH clustering" · Reviewed by Greptile}

[evasnow1992]

Thank you for the optimization! Changes look good to me.