Tversky相似性计算

from rdkit import DataStructs
from rdkit.DataStructs import BulkTanimotoSimilarity
from rdkit.DataStructs import BulkTverskySimilarity
from rdkit.Chem import Descriptors
from rdkit.Chem import rdMolDescriptors
from rdkit.Chem import AllChem
from rdkit.Chem.QED import qed
from rdkit.Chem.FilterCatalog import *
from rdkit.Chem import MolStandardize
from pandarallel import pandarallel
from rdkit.Chem.EnumerateStereoisomers import EnumerateStereoisomers, StereoEnumerationOptions
import multiprocessing as mp
from functools import partial
import logging

smi_1 = args[0]
smi_2 = args[1]
morgan_fps_1 = Chem.AllChem.GetMorganFingerprintAsBitVect(Chem.MolFromSmiles(smi_1), 2, 1024)
morgan_fps_2 = Chem.AllChem.GetMorganFingerprintAsBitVect(Chem.MolFromSmiles(smi_2), 2, 1024)
# similarity = DataStructs.FingerprintSimilarity(morgan_fps_1, morgan_fps_2)
similarity = DataStructs.TverskySimilarity(morgan_fps_1, morgan_fps_2, 0.01, 0.01)