Files
rdkit/Code/DistGeom/DistViolationContribs.cpp
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

2.9 KiB