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rdkit/Code/DistGeom
EvaSnow b0a1d6fe50 DistViolationContribs optimization (#8208)
* DistViolationContribs optimization.

* Update preFactor calculation to avoid numerical instability: use square of distance instead of squared distance directly, to prevent accumulated errors leading to CI test failures on Mac when d2 > c.ub2.

* Optimize distance calculations by moving sqrt under condition branches to avoid unnecessary computations when squared distance bounds are not met.
2025-01-30 06:33:38 +01:00
..
2025-01-30 05:50:20 +01:00
2024-06-26 04:42:33 +02:00
2019-04-16 12:05:47 -04:00