rxn.chemutils.miscellaneous.apply_to_any_smiles

rxn.chemutils.miscellaneous.apply_to_any_smiles(any_smiles, fn, force_multicomponent=False)

Apply a given function to individual compound SMILES strings given in any kind of 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.

• fn (Callable[[str], str]) – callback to apply to every compound SMILES.

• force_multicomponent (bool, default: False) – by default, when a SMILES string contains no “>” or “~”, it is assumed to just be a normal single-component SMILES string. Providing force_multicomponent=True leads to an interpretation as a multismiles string, i.e. splitting at all the dots.

Raises

Exception – different kinds of exception may be raised during parsing, or during execution of the callback.

Return type

str

Returns

the new (molecule, multicomponent, or reaction) SMILES string after application of the callback to all the component SMILES.