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 = returnValye("CURIE_EMAIL_PORT") emailPassword = returnValye("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()