【CADD-Tools：相似化合物查找】

#!/usr/bin/env python
# coding: utf-8
#Edit by: Fight_Star

from rdkit import Chem
from rdkit.Chem import AllChem as ch
from rdkit.Chem import Draw as d
from rdkit import DataStructs
import argparse
from datetime import datetime as dt
start = dt.now()
import gc

parser = argparse.ArgumentParser(description=__doc__)
parser.add_argument('-q', '--query',  required=True, help='The query molecule smiles file, should be .smi file')
parser.add_argument('-t', '--target', required=True, help=' The Target Lib.smi file, should be .smi file')
parser.add_argument('-n', '--number', default=100, type=int,  help='The output number of top matched molecules')
parser.add_argument('-s', '--smilarity'