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import psycopg2
import pandas as pd
import pandas.io.sql as sqlio

con = psycopg2.connect(database="chembl_29", user="leelasd", password="", host="127.0.0.1", port="5432")

print("Database opened successfully")

sql="""SELECT DISTINCT m.chembl_id AS compound_chembl_id,s.canonical_smiles,
m.molregno,

leelasd

import psycopg2
import pandas as pd
import pandas.io.sql as sqlio

con = psycopg2.connect(database="chembl_29", user="leelasd", password="", host="127.0.0.1", port="5432")

print("Database opened successfully")
sql="""SELECT m.chembl_id AS compound_chembl_id,   
s.canonical_smiles,   
r.compound_key,   

leelasd

import pandas as pd # uses pandas python module to view and analyse data
import requests # this is used to access json files

#====================================================================#

# using a list of known targets, find compounds that are active on these targets:

def find_bioactivities_for_targets(targets):

    targets = ",".join(targets) # join the targets into a suitable string to fulfil the search conditions of the ChEMBL api

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from openmmtools.constants import kB
from simtk import unit
import numpy as np
from tqdm import tqdm
from IPython.core.display import display, HTML
from IPython.display import SVG
from rdkit.Chem.Draw import IPythonConsole
import mdtraj as md
#from utils import * 
import nglview

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import torch
import torch.nn as nn
from torch.nn import Softplus
from torch.utils.data import Dataset, DataLoader
import dgl
import dgl.function as fn
from dgl.batched_graph import sum_nodes
from dgl.data.chem.utils import mol_to_complete_graph
import numpy as np
from collections import defaultdict

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