62 lines
2.1 KiB
Python
62 lines
2.1 KiB
Python
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") |