mlchem.chem.manipulation.smiles_to_inchi

smiles_to_inchi(smiles: str) → str

Convert a SMILES string to an InChI string.

Parameters:

smiles (str) – A string representing a molecule in SMILES format.

Returns:

An InChI string corresponding to the input SMILES.

Return type:

str

Raises:

ValueError – If the SMILES string is invalid.