Module smiles 

SMILES-based functional group detection and chapter-level HS classification.

This module provides a pattern-matching engine that inspects a canonical SMILES string and infers:

1. Organic vs. inorganic classification
2. Functional groups present (up to 20 categories)
3. HS chapter / heading hint (approximate, confidence ≤ 0.70)

The engine is used as Priority 3 in HsPipeline::classify when the CAS rule table (Priority 2) finds no match but a SMILES string is available.

Example

use hs_predict::smiles::classify_smiles;
use hs_predict::smiles::detector::FunctionalGroup;

let result = classify_smiles("CC(C)=O").unwrap(); // acetone
assert_eq!(result.heading_hint.heading, Some(2914)); // ketone → 29.14

Re-exports

pub use chapter_map::HeadingHint;

pub use detector::FunctionalGroup;

Modules

chapter_map

Maps detected functional groups to HS chapter / heading hints.

detector

Organic / inorganic detection and functional group detection from SMILES.

Structs

SmilesClassification

Result of SMILES-based functional group analysis and HS heading estimation.

Functions

classify_smiles

Analyse a SMILES string and return a chapter-level HS classification hint.