Module detector 

Organic / inorganic detection and functional group detection from SMILES.

Detection is based on substring pattern matching against canonical SMILES (as returned by PubChem). It is intentionally approximate — results carry a confidence of ≤ 0.70 and are used only as heading-level hints.

Priority order

Groups are checked in decreasing specificity so that more specific patterns take precedence (e.g. anhydride before ester before carboxylic acid).

Enums

FunctionalGroup

Functional group category detectable from a SMILES string.

Functions

classify_organic

Determine whether a SMILES string represents an organic, inorganic, or organometallic compound.

detect_functional_groups

Detect functional groups present in a SMILES string.