Skip to content

User Guide

Welcome to the MolPy User Guide! This section provides comprehensive documentation on how to use MolPy's modules.

Modules

All modules in MolPy are built around the core module, which provides the fundamental data structures (Frame, Block, Box, Atomistic). Each module extends MolPy's functionality:

  • Adapter: Bridge to external libraries (RDKit)
  • Builder: Molecular construction and assembly
  • Compute: Unified computation abstraction
  • Engine: Interfaces to simulation engines (LAMMPS, CP2K)
  • IO: File format readers and writers
  • Op: Geometric operations
  • Pack: Molecular packing tools
  • Parser: SMILES/SMARTS parsing
  • Potential: Force field potential functions
  • Reacter: Chemical reaction modeling
  • Typifier: Automatic atom typing