rxn.chemutils.conversion.smiles_to_inchi

rxn.chemutils.conversion.smiles_to_inchi(smiles, extended_tautomer_check=False)[source]

Get the InChI string for a given SMILES.

Parameters

smiles (str) – the SMILES to convert to InChI.
extended_tautomer_check (bool, default: False) – include the options for additional tautomer standardization.

Raises

InvalidSmiles for conversion errors or invalid SMILES. –

Return type

str

Returns

InChI string.