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Curie-Web
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This commit is contained in:
Navan Chauhan 2020-10-17 15:42:10 +05:30
parent 6fe0c3114b
commit 16316fa24c
1 changed files with 2 additions and 0 deletions
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2
app/dock-manual.py
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@ -75,6 +75,7 @@ with tempfile.TemporaryDirectory() as directory:
mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID)) mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID))
mycon.commit() mycon.commit()
sys.exit(0) sys.exit(0)
"""
res = get3DModel(receptor_name,ligand_name.replace(".pdbqt","_out.pdbqt")) res = get3DModel(receptor_name,ligand_name.replace(".pdbqt","_out.pdbqt"))
if res == None: if res == None:
reason = "Could not generate the 3D models." reason = "Could not generate the 3D models."
@ -101,6 +102,7 @@ with tempfile.TemporaryDirectory() as directory:
copyfile("model.usdz",os.path.join(modelDirectory,(str(jobID)+".usdz"))) copyfile("model.usdz",os.path.join(modelDirectory,(str(jobID)+".usdz")))
except FileNotFoundError: except FileNotFoundError:
print("Could not generate USDZ file") print("Could not generate USDZ file")
"""
email(toaddr,jobID,date,description,zipArchive=zi) email(toaddr,jobID,date,description,zipArchive=zi)
mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID)) mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID))
mycon.commit() mycon.commit()