108 lines
3.8 KiB
Python
108 lines
3.8 KiB
Python
from app import app as flask_app
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#app.run(debug=True, host="0.0.0.0", port=8080)
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from random import choice, shuffle
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from string import digits, ascii_lowercase
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from fastapi import Body,FastAPI
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from fastapi.middleware.wsgi import WSGIMiddleware
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from flask import Flask, escape, request
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from pydantic import BaseModel
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import os, subprocess
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def gen_word(N, min_N_dig, min_N_low):
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choose_from = [digits]*min_N_dig + [ascii_lowercase]*min_N_low
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choose_from.extend([digits + ascii_lowercase] * (N-min_N_low-min_N_dig))
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chars = [choice(bet) for bet in choose_from]
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shuffle(chars)
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return ''.join(chars)
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dbFailing = False
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import mysql.connector as con
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from mysql.connector.errors import InterfaceError
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try:
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mycon = con.connect(host=flask_app.config['DB_HOST'],user=flask_app.config['DB_USER'],password=flask_app.config['DB_PASSWORD'],port=flask_app.config['DB_PORT'],database=flask_app.config['DB_NAME'])
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mycursor = mycon.cursor()
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except InterfaceError:
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print("Could not connect to the database!")
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dbFailing = True
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"""
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@flask_app.route("/")
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def flask_main():
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name = request.args.get("name", "World")
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return f"Hello, {escape(name)} from Flask!"
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"""
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app = FastAPI(title="Curie-API",
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description="API for accessing some of the features.",
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version="0.1",)
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@app.get("/v1")
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async def API_Version():
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return {"message":"Curie-API v1"}
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@app.get("/v1/status/{job_id}")
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async def get_status(job_id: str):
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if dbFailing:
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return {"message":"Could not connect to the database"}
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sqlQuery = 'select id, protein_name, ligand_name, date, description, done from curieweb where id="%s"' % (job_id)
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mycursor.execute(sqlQuery)
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records = mycursor.fetchall()
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if records == []:
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return {"message":"Invalid Job ID"}
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r = records[0]
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return {"job_id":r[0],"Protein Name":r[1],"Ligand Name":r[2],"Submitted On":r[3],"Job Description":r[4],"Job Status":r[5]}
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@app.get("/v1/3DModels/{job_id}")
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async def get_models(job_id: str):
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if dbFailing:
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return {"message":"Could not connect to the database"}
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sqlQuery = 'select done from curieweb where id="%s"' % (job_id)
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mycursor.execute(sqlQuery)
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records = mycursor.fetchall()
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if records == []:
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return {"message":"Invalid Job ID"}
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if records[0][0] == 0:
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return {"message": "The job is still qeued"}
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return {"USDZ":"/static/uploads/3DModels/" + str(job_id) + ".usdz","glTF":"/static/uploads/3DModels/" + str(job_id) + ".gltf"}
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@app.get("/v1/Report/{job_id}")
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async def get_report(job_id:str):
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if dbFailing:
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return {"message":"Could not connect to the database"}
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sqlQuery = 'select done from curieweb where id="%s"' % (job_id)
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mycursor.execute(sqlQuery)
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records = mycursor.fetchall()
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if records == []:
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return {"message":"Invalid Job ID"}
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if records[0][0] == 0:
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return {"message": "The job is still qeued"}
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return {"PDF Report":"/static/uploads/reports/"+str(job_id)+".pdf"}
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@app.post("/v1/docking/automatic")
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async def docking_automatic(pdb: str, smiles:str,compound_name:str,email:str,description:str):
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if dbFailing:
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return {"message":"Could not connect to the database"}
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if len(pdb) != 0:
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return {"message": "Invalid PDB ID"}
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sqlQuery = "insert into curieweb (id, email, pdb, ligand_smile, ligand_name, date, description) values (%s,%s,%s,%s,%s,CURDATE(),%s) "
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jobID = gen_word(16, 1, 1)
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insert_tuple = (jobID,email,pdb,smiles,compound_name,description)
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"""
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mycursor.execute(sqlQuery,insert_tuple)
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mycon.commit()
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if flask_app.config['INSTANT_EXEC']:
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cwd = os.path.join(os.getcwd(),"app")
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subprocess.Popen(['python3', 'dock-single.py'],cwd=cwd)
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"""
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return {"jobID":jobID,"message":"Sucessfuly Submitted","PDB ID":pdb,"SMILES":smiles,"email":email}
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app.mount("/", WSGIMiddleware(flask_app))
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