baybe.utils.chemistry.name_to_smiles

baybe.utils.chemistry.name_to_smiles(name: str)

Convert from chemical name to SMILES string using chemical identifier resolver.

This script is useful to combine with df.apply from pandas, hence it does not throw exceptions for invalid molecules but instead returns an empty string for easy subsequent postprocessing of the data frame.

Parameters:

name (str) – Name or nickname of compound.

Return type:

str

Returns:

SMILES string corresponding to chemical name.