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import mysql.connector as con
import configparser
config = configparser.ConfigParser()
config.read('config.ini')
try:
config['DATABASE']
except KeyError:
config.read("../config.ini")
mycon = con.connect(host=config['DATABASE']['HOST'],user=config['DATABASE']['USER'],password=config['DATABASE']['PASSWORD'],port=config['DATABASE']['PORT'],database=config['DATABASE']['NAME'])
mycursor = mycon.cursor()
done = 1
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, pdb VARCHAR(4),csv longblob)")
except con.ProgrammingError:
print("Table Already Exists!")
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 = "l9xo2isr98oepcia"
insert_tuple = (jobID,"b5bmf.{curie-gh-ci}@inbox.testmail.app",receptor,receptorName,ligand,ligandName,config,done)
mycursor.execute(sqlQuery,insert_tuple)
print("Succesfuly submitted Job ID:",jobID)
mycon.commit()
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