rxn.chemutils.conversion.mdl_to_smiles

rxn.chemutils.conversion.mdl_to_smiles(mdl, sanitize=True, canonicalize=True, default=None)[source]

Convert MDL molecule description to SMILES.

Parameters

mdl (str) – molblock to convert
sanitize (bool, default: True) – whether to sanitize. May be set to False to avoid RDKit valence check.
canonicalize (bool, default: True) – whether to canonicalize for conversion to SMILES.
default (Optional[str], default: None) – if specified, what will be returned for conversion errors.

Return type

str

Returns

SMILES string.