From 5721a75ed46438cf390559d76a12358cd7770edf Mon Sep 17 00:00:00 2001
From: Navan Chauhan <navanchauhan@gmail.com>
Date: Fri, 3 Jul 2020 17:09:05 +0530
Subject: connected database; backend complete

---
 app/run_docking.py | 82 ++++++++++++++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 82 insertions(+)
 create mode 100644 app/run_docking.py

(limited to 'app/run_docking.py')

diff --git a/app/run_docking.py b/app/run_docking.py
new file mode 100644
index 0000000..02e8704
--- /dev/null
+++ b/app/run_docking.py
@@ -0,0 +1,82 @@
+import mysql.connector as con
+
+mycon = con.connect(host="sql12.freesqldatabase.com",user="sql12352288",password="7X35JENbK3",port=3306,database="sql12352288")
+mycursor = mycon.cursor()
+
+sql_select_Query = "select * from curie where done=0 LIMIT 1"
+mycursor.execute(sql_select_Query)
+
+records = mycursor.fetchall()
+
+def email(zi):
+    import smtplib 
+    from email.mime.multipart import MIMEMultipart 
+    from email.mime.text import MIMEText 
+    from email.mime.base import MIMEBase 
+    from email import encoders 
+    
+    fromaddr = "navanchauhan@gmail.com"
+    toaddr = toEmail
+    
+    msg = MIMEMultipart()  
+    msg['From'] = fromaddr 
+    msg['To'] = toaddr   
+    msg['Subject'] = "Curie Web Results for Job ID " + str(jobID)
+    body = "Attached Zip contains the docked files, PLIP report and PyMOL Visualisations. If the ZIP file does not contain these files, please report this issue by replying to this email. Job was submitted on {} with the description {}".format(date, description)
+    
+    msg.attach(MIMEText(body, 'plain')) 
+    filename = "Curie_Web_Results_Job_ID_" + str(jobID) + ".zip"
+    attachment = open((str(zi) + ".zip"), "rb") 
+    p = MIMEBase('application', 'octet-stream') 
+    p.set_payload((attachment).read()) 
+    encoders.encode_base64(p) 
+    p.add_header('Content-Disposition', "attachment; filename= %s" % filename) 
+    msg.attach(p) 
+    
+    s = smtplib.SMTP('smtp.gmail.com', 587) 
+    s.starttls() 
+    s.login(fromaddr, 'ircd mday avbc tice') 
+    
+    text = msg.as_string() 
+    
+    s.sendmail(fromaddr, toaddr, text) 
+    s.quit() 
+
+
+print(records[0])
+r = records[0]
+jobID = r[0]
+toEmail = r[1]
+target = r[2]
+ligand = r[3]
+config = r[4]
+date = r[5]
+description = r[6]
+
+import os
+cd = os.getcwd()
+f = os.path.join(cd,"static/uploads")
+t = os.path.join(f,"receptor",target)
+r = os.path.join(f,"ligands",ligand)
+c = os.path.join(f,"configs",config)
+print(f)
+import tempfile
+from shutil import copy
+from shutil import make_archive
+
+with tempfile.TemporaryDirectory() as directory:
+    print('The created temporary directory is %s' % directory)
+    os.chdir(directory)
+    copy(t,os.getcwd())
+    copy(r,os.getcwd())
+    copy(c, os.getcwd())
+    os.system("docker run --rm -v ${PWD}:/results -w /results -u $(id -u ${USER}):$(id -g ${USER}) navanchauhan/curie-cli -r %s -l %s  -c %s -dpi" % (target,ligand,config))
+    #copy("report.pdf",f)
+    z = "Curie_Web_Result_"+str(jobID)
+    zi = os.path.join(f,z)
+    make_archive(zi, 'zip', directory)
+    #copy(("Curie_Web_Result_"+str(jobID)),f)
+    email(zi)
+    #print((str(zi) + ".zip"))
+    mycursor.execute("UPDATE curie set done=1 where id={}".format(jobID))
+    mycon.commit()
\ No newline at end of file
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