使用RDKit计算sdf文件和结构微笑之间的田本相似度？

from rdkit import Chem
from rdkit import DataStructs

suppl = Chem.SDMolSupplier('input.sdf')
molecules = [mol for mol in suppl if mol is not None]

fps = [Chem.RDKFingerprint(mol) for mol in molecules]

similarity_matrix = []
for i in range(len(molecules)):
    similarities = []
    for j in range(len(molecules)):
        similarity = DataStructs.FingerprintSimilarity(fps[i], fps[j])
        similarities.append(similarity)
    similarity_matrix.append(similarities)

for i in range(len(molecules)):
    for j in range(len(molecules)):
        print(f"Molecule {i+1} and Molecule {j+1}: {similarity_matrix[i][j]}")