I’ve previously written about mlxmolkit in particular for clustering where see a 40-fold improvement in speed. The toolkit has now been extended to include 3D Conformer Generation — DG (4D) → ETK (3D) → MMFF94 optimization.
- Conformer Generation — Drop-in replacement for RDKit’s ETKDG (
EmbedMolecules). Supports ETKDG, ETKDGv2, ETKDGv3, srETKDGv3, KDG, ETDG, and pure DG. - MMFF94 Optimization — GPU-accelerated force field optimization (
MMFFOptimizeMoleculesConfs). All 7 MMFF energy terms with fused Metal kernel. Full BFGS or L-BFGS in-kernel (zero CPU round-trips).
Full details are on GitHub. https://github.com/guillaume-osmo/mlxmolkit?tab=readme-ov-file