diff options
Diffstat (limited to 'app')
| -rw-r--r-- | app/backend_test.py | 99 | ||||
| -rw-r--r-- | app/views.py | 2 |
2 files changed, 100 insertions, 1 deletions
diff --git a/app/backend_test.py b/app/backend_test.py new file mode 100644 index 0000000..004a853 --- /dev/null +++ b/app/backend_test.py @@ -0,0 +1,99 @@ +import mysql.connector as con + +mycon = con.connect(host="navanspi.duckdns.org",user="curieweb",password="curie-web-russian-54",port=3306,database="curie") +mycursor = mycon.cursor() + +sql_select_Query = "select * from curieweb where id=2idcjxfsxla03oux 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() + +receptor_name = "protein.pdbqt" +ligand_name = "ligand.pdbqt" +description = "Curie Web Task" + +#print(records[0]) +r = records[0] +jobID = r[0] +toEmail = r[1] +targetB = r[2] +if r[3] != None: + receptor_name = str(r[3]) +if r[6] != None: + ligand_name = str(r[6]) +ligandB = r[4] +configB = r[7] +date = r[8] +if r[9] != None: + description = r[9] + +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()) + file = open(receptor_name,"wb") + file.write(targetB) + file.close() + file = open(ligand_name,"wb") + file.write(ligandB) + file.close() + file = open("config.txt","wb") + file.write(configB) + file.close() + 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 config.txt -dpi" % (receptor_name,ligand_name)) + #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 curieweb set done=1 where id="%s"' % (jobID)) + mycon.commit()
\ No newline at end of file diff --git a/app/views.py b/app/views.py index c4672c3..b9ab620 100644 --- a/app/views.py +++ b/app/views.py @@ -87,7 +87,7 @@ def dock_upload(): form = curieForm() if request.method == 'POST' and form.validate_on_submit(): - + print("Recieved task: ",form.description.data) description = form.description.data target = form.target.data ligand = form.ligand.data |