diff --git a/app/modules/toolkits/rdkit_wrapper.py b/app/modules/toolkits/rdkit_wrapper.py index 3f20560..6195b33 100644 --- a/app/modules/toolkits/rdkit_wrapper.py +++ b/app/modules/toolkits/rdkit_wrapper.py @@ -144,9 +144,10 @@ def get_tanimoto_similarity_rdkit( Args: mol1 (Chem.Mol): The RDKit Mol object representing the first molecule. mol2 (Chem.Mol): The RDKit Mol object representing the second molecule. - fingerprinter (str, optional): The type of fingerprint to use. Defaults to "ECFP". - diameter (int, optional): The diameter parameter for Morgan fingerprints to use ECFP it it divided by half. Ignored for other fingerprint types. Defaults to 2. - nBits (int, optional): The number of bits for fingerprint vectors. Defaults to 2048. Ignored for MACCS keys. + fingerprinter (str, optional): The type of fingerprint to use. Options are "ECFP", "RDKit", "AtomPairs", "MACCS". Defaults to "ECFP". + diameter (int, optional): The diameter parameter for ECFP fingerprints (e.g. diameter 2 for generating ECFP2 fingerprints, default value). + Internally, it is divided by 2 to get the radius as input for the RDKit Morgan fingerprinter. + Ignored for all other fingerprinter options than "ECFP". Returns: Union[float, str]: The Tanimoto similarity index between the two molecules if they are valid. If molecules are not valid, returns a string indicating an error.