baybe.utils.chemistry.smiles_to_fp_features¶

baybe.utils.chemistry.smiles_to_fp_features(smiles_list: list[str], prefix: str = '', dtype: type[int] | type[float] = <class 'int'>, radius: int = 4, n_bits: int = 1024)[source]¶

Compute standard Morgan molecule fingerprints for a list of SMILES strings.

Parameters:

smiles_list (list[str]) – List of SMILES strings.
prefix (str) – Name prefix for each descriptor (e.g., nBase –> <prefix>_nBase).
dtype (type[int] | type[float]) – Specifies whether fingerprints will have int or float data type.
radius (int) – Radius for the Morgan fingerprint.
n_bits (int) – Number of bits for the Morgan fingerprint.

Return type:

DataFrame

Returns:

Dataframe containing Morgan fingerprints for each SMILES string.