API Reference

This section provides a detailed reference for the TorsionTuner API, automatically generated from the source code.

Modules

• Data: Tools for loading PDB files and generating graph features.
• Model: Equinox-based GNN architecture.
• Kinematics: Differentiable NeRF implementation and backbone reconstruction.
• Utils: NMR chemical shift prediction and structural quality proxies.
• Export: Tools for exporting atomic coordinates to standard formats.
• PSVS Parser: Utilities for parsing PSVS reports.
• Train: Training loops and utilities.