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import os
import mysql.connector as con
from mysql.connector.errors import InterfaceError
GitHubWorkflow = True
try:
print(os.environ['GITHUB_ACTIONS'])
except:
GitHubWorkflow = False
def returnValue(key):
return os.environ[key]
if GitHubWorkflow:
host = returnValue("CURIE_HOST")
db = returnValue("CURIE_DB")
user = returnValue("CURIE_USER")
port = returnValue("CURIE_PORT")
password = returnValue("CURIE_PASSWORD")
fromaddr = returnValue("CURIE_EMAIL")
emailServer = returnValue("CURIE_EMAIL_SERVER")
emailPort = returnValue("CURIE_EMAIL_PORT")
emailPassword = returnValue("CURIE_EMAIL_PASSWORD")
else:
import configparser
config = configparser.ConfigParser()
config.read('config.ini')
try:
config['DATABASE']
except KeyError:
config.read("../config.ini")
v = config['DATABASE']
host = v['HOST']
db = v['NAME']
user = v['USER']
password = v['PASSWORD']
port = v['PORT']
fromaddr = config['SMTP']['EMAIL']
emailServer = config['SMTP']['SERVER']
emailPort = config['SMTP']['PORT']
emailPassword = config['SMTP']['PASSWORD']
try:
mycon = con.connect(host=host,user=user,password=password,port=port,database=db)
except InterfaceError:
print("Could not connect to the database")
sys.exit(1)
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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