🚀 MolPy — A fast, clean, and composable toolkit for molecular modeling

⚠️ MolPy is under active development. The API is evolving rapidly and may change between minor versions.

MolPy is a modern, strongly typed, and extensible toolkit for molecular modeling. It provides a clean data model, flexible builders, explicit force-field typing, and lightweight analysis — a foundation designed for reproducible workflows and AI-assisted development.

🚀 Installation

pip install molcrafts-molpy

For development:

git clone https://github.com/MolCrafts/molpy.git
cd molpy
pip install -e ".[dev]"

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✨ Features

• Unified Data Model — Frame / Block / Box for molecular structures
• Explicit Topology — Atom, Bond, Angle, Dihedral with typed metadata
• Force-Field Typing — rule-based, engine-agnostic typifiers (OPLS-AA, custom SMARTS/SMIRKS)
• Polymer Builders — automatic polymer assembly from BigSMILES/GBigSMILES/CGSmiles
  • Linear, branched, and cyclic topologies
  • Polydisperse systems with Schulz-Zimm, Poisson, Uniform, Flory-Schulz distributions
  • Reaction-based crosslinking and network formation
• Chemistry Parsers — SMILES, BigSMILES, GBigSMILES, and CGSmiles support
• Adapter System — seamless integration with RDKit, LAMMPS, OpenMM, Packmol
• Reaction Framework — explicit chemical reactions with leaving groups
• Lightweight Analysis — composable compute operators
• Robust I/O — PDB, XYZ, LAMMPS DATA, JSON-based formats
• AI-Friendly APIs — predictable, strongly typed, minimal magic

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📚 Documentation

Full documentation: https://molcrafts.github.io/molpy

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🌌 MolCrafts Ecosystem

MolVis — Interactive Molecular Visualization

WebGL-based visualization and editing.

MolRS — High-Performance Rust Backend

Typed array structures, compute kernels, and fast builders (native + WASM).

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🤝 Contributing

pip install -e ".[dev]"
pre-commit install
pytest -q

We welcome issues and pull requests.

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📄 License

BSD-3-Clause — see LICENSE.

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Built with ❤️ by MolCrafts.