baybe.utils.chemistry

Chemistry tools.

Functions

get_canonical_smiles(smiles)	Return the "canonical" representation of the given SMILES.
get_fingerprint_class(encoding)	Retrieve the fingerprint class corresponding to a given encoding.
name_to_smiles(name)	Convert from chemical name to SMILES string using chemical identifier resolver.
smiles_to_fingerprint_features(smiles, encoding)	Compute molecular fingerprints for a list of SMILES strings.