mlxmolkit

GPU-accelerated molecular 3D coordinate generation on Apple Silicon using MLX.

mlxmolkit is a drop-in replacement for RDKit’s ETKDG conformer generation that runs on Apple Silicon GPUs via the MLX framework.

Contents

• Installation
  • Requirements
  • Install from PyPI
  • Install from source
• Quick Start
  • Basic Usage
  • Supported ETKDG Variants
• API Reference
  • Public API
  • Types
  • Preprocessing
  • Force Fields
  • Pipeline
  • Minimizer
  • Metal Kernels