rxn.chemutils.miscellaneous.canonicalize_any

rxn.chemutils.miscellaneous.canonicalize_any(any_smiles, check_valence=True, sort_molecules=False, fallback_value=None)[source]

Canonicalize any SMILES string (molecule SMILES, multicomponent SMILES, reaction SMILES).

In the case of reaction SMILES, the format is kept.

Parameters

  • any_smiles (str) – any kind of SMILES string.

  • check_valence (bool, default: True) – if False, will not do any valence check.

  • sort_molecules (bool, default: False) – whether to sort the compounds alphabetically at the same time.

  • fallback_value (Optional[str], default: None) – what value to returns when the canonicalization is unsuccessful. Default: no fallback, will propagate the exception.

Raises

  • Exception – different kinds of exception may be raised during parsing.

  • InvalidSmiles – for canonicalization errors.

Return type

str

Returns

the canonical (molecule, multicomponent, or reaction) SMILES string.