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detect_structural_features

hs_predict::smiles::detector

Function detect_structural_features 

Source 
pub fn detect_structural_features(smiles: &str) -> StructuralFeatures
Expand description

Extract structural features from a canonical SMILES string.

The analysis is approximate. Use together with detect_functional_groups to narrow 4-digit HS headings down to 6-digit subheadings.