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API Reference

Complete API reference for all MolPy modules. This documentation is automatically generated from source code using mkdocstrings.

API Modules

Core Data Structures

  • Core: Frame, Block, Box, Trajectory, Topology, Entity

Molecular Construction

  • Parser: SMILES/BigSMILES/GBigSMILES parsing
  • Reacter: Chemical reaction modeling
  • Builder: Polymer and molecular construction
  • Pack: Spatial packing algorithms

Force Fields & Typing

I/O & Integration

  • IO: File format readers and writers
  • Adapter: External tool integrations

Analysis & Operations

  • Compute: Analysis and computation (see User Guide)
  • Op: Geometric operations