orthonym.data.organometallics

Note

Internal API. Names and behaviour may change between releases.

Retained names + lookup tables for IUPAC organometallic compounds.

This module provides lookup tables for organometallic compounds named per IUPAC 2013 Blue Book § + IUPAC Red Book § + Salzer 1999 IUPAC Recommendations (Pure Appl. Chem. 71(8) 1557).

Keys are RDKit canonical SMILES (verified per internal notes + RESEARCH empirical measurement). All entries are pure data; no logic in this module.

a phase (first scope-expansion phase per -07).

Anti-patterns to avoid (PATTERNS lines 385-388): - NEVER use raw SMARTS without [p for p in […] if p is not None] filter. - NEVER canonicalize a key at lookup time without ensuring the dict was built

with the same Chem.MolToSmiles canonicalization.

• NEVER mutate the dicts at runtime (they are module-level constants).

orthonym.data.organometallics.get_retained_metallocene_name(smiles)

Look up retained metallocene PIN by canonical SMILES.

Per PATTERNS lines 346-381 + ion_retained_names.py:207-241 analog: canonicalizes input via Chem.MolToSmiles before dict lookup.

Example

>>> get_retained_metallocene_name('[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1')
'ferrocene'