1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
|
import mysql.connector as con
debug = False
host = "navanspi.duckdns.org"
done = 1
if debug:
host = "192.168.1.6"
done = 0
mycon = con.connect(host=host,user="curieweb",password="curie-web-russian-54",port=3306,database="curie")
mycursor = mycon.cursor()
try:
mycursor.execute("create table curieweb ( id varchar(16) primary key, email nvarchar(255) NOT NULL, protein LONGBLOB NOT NULL, protein_name VARCHAR(255), ligand_pdbqt LONGBLOB, ligand_smile VARCHAR(255), ligand_name VARCHAR(255), config LONGBLOB NOT NULL, date DATE, description VARCHAR(255), done TINYINT DEFAULT 0)")
except con.ProgrammingError:
print("Table Already Exists!")
from random import choice, shuffle
from string import digits, ascii_lowercase
def gen_word(N, min_N_dig, min_N_low):
choose_from = [digits]*min_N_dig + [ascii_lowercase]*min_N_low
choose_from.extend([digits + ascii_lowercase] * (N-min_N_low-min_N_dig))
chars = [choice(bet) for bet in choose_from]
shuffle(chars)
return ''.join(chars)
def convertToBinaryData(filename):
with open(filename, 'rb') as file:
binaryData = file.read()
return binaryData
ligand = convertToBinaryData("./files/Eucalyptol.pdbqt")
receptor = convertToBinaryData("./files/6LU7.pdbqt")
config = convertToBinaryData("./files/6LU7.txt")
ligandName = "Eucalyptol"
receptorName = "6LU7"
sqlQuery = "insert into curieweb (id, email, protein, protein_name, ligand_pdbqt, ligand_name,date, config,done) values (%s,%s,%s,%s,%s,%s,CURDATE(),%s,%s) "
jobID = gen_word(16, 1, 1)
print("Succesfuly submitted Job ID:",jobID)
insert_tuple = (jobID,"navanchauhan@gmail.com",receptor,receptorName,ligand,ligandName,config,done)
try:
mycursor.execute(sqlQuery,insert_tuple)
except con.IntegrityError:
print("Oops, Collision occured. Generating new Job ID and trying again.")
jobID = gen_word(16, 1, 1)
insert_tuple = (jobID,"navanchauhan@gmail.com",receptor,receptorName,ligand,ligandName,config,done)
mycursor.execute(sqlQuery,insert_tuple)
print("Removing Test Query")
q = 'delete from curieweb where id="%s"' % (jobID)
mycursor.execute(q)
mycon.commit()
print("Database working perfectly")
|
