uncommented 3d model generation
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@ -75,7 +75,7 @@ with tempfile.TemporaryDirectory() as directory:
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mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID))
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mycon.commit()
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sys.exit(0)
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"""
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res = get3DModel(receptor_name,ligand_name.replace(".pdbqt","_out.pdbqt"))
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if res == None:
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reason = "Could not generate the 3D models."
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@ -102,7 +102,7 @@ with tempfile.TemporaryDirectory() as directory:
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copyfile("model.usdz",os.path.join(modelDirectory,(str(jobID)+".usdz")))
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except FileNotFoundError:
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print("Could not generate USDZ file")
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"""
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email(toaddr,jobID,date,description,zipArchive=zi)
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mycursor.execute('UPDATE curieweb set done=1 where id="%s"' % (jobID))
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mycon.commit()
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