Module hose 

HOSE (Hierarchically Ordered Spherical description of Environment) code generation.

Generates unique environment descriptors for each atom by traversing the molecular graph in concentric spheres (radius 0 to max_radius). Includes a compile-time HOSE→chemical-shift lookup database for ¹H and ¹³C prediction with fallback from higher to lower radius.

Structs

HoseCode

A HOSE code descriptor for a specific atom.

HoseShiftLookup

Result of a HOSE-based chemical shift lookup.

Functions

generate_hose_codes

Generate HOSE codes for all atoms in a molecule.

predict_shift_from_hose

Predict chemical shift from HOSE code using database lookup with fallback.