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detect_functional_groups

hs_predict::smiles::detector

Function detect_functional_groups 

Source 
pub fn detect_functional_groups(smiles: &str) -> Vec<FunctionalGroup>
Expand description

Detect functional groups present in a SMILES string.

The detection uses substring pattern matching against both the canonical and common alternative SMILES representations. Groups are returned in detection priority order (most specific first).

§Limitations

  • Does not perform full SMILES parsing; edge cases may be missed.
  • Designed primarily for PubChem canonical SMILES.
  • Confidences are capped at ≤ 0.70 due to these limitations.