🚀 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.

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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
• Builders — polymers, lattices, packing, reaction-based editing
• 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.