orthonym

Note

Internal API. Names and behaviour may change between releases.

Orthonym: IUPAC names for chemical structures.

Orthonym reads a structure written as SMILES and builds its IUPAC name from the rules of the IUPAC 2013 recommendations, aiming at the Preferred IUPAC Name. Before a name is returned, OPSIN reads it back into a structure and that structure is compared with yours. The default tier returns a name only when the strict path for the Preferred IUPAC Name built it and verified it; its only exceptions are a few names OPSIN cannot read (retained natural-product and metal-complex names from exact-match lists, a few name forms outside OPSIN’s grammar, and stereodescriptors OPSIN cannot parse), returned without that full read-back and marked in the provenance row (Orthonym.name_tiered). When no name passes, you get a label that says so instead of a name; the wider tiers also return names that are not the preferred name.

The public names are name_compound (one molecule, one name), name_with_tree (the name and its parts), the Orthonym class (all options, and the provenance row), NamingResult, NameTreeNode, classify_limit and OrthonymLimitError.

Examples

>>> from orthonym import name_compound
>>> name_compound("CCO")
'ethanol'
>>> name_compound("CC(=O)O")
'acetic acid'