Commit 736d637d by DLA-Ranker

Updates

parent 901a69e1
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\ No newline at end of file
This source diff could not be displayed because it is too large. You can view the blob instead.
...@@ -30,7 +30,7 @@ import scr ...@@ -30,7 +30,7 @@ import scr
from numpy import asarray from numpy import asarray
from sklearn.preprocessing import OneHotEncoder from sklearn.preprocessing import OneHotEncoder
import subprocess import subprocess
import deepScoring.load_data as load import load_data as load
from sklearn.preprocessing import MinMaxScaler from sklearn.preprocessing import MinMaxScaler
logging.basicConfig(filename='manager.log', filemode='w', format='%(levelname)s: %(message)s', level=logging.DEBUG) logging.basicConfig(filename='manager.log', filemode='w', format='%(levelname)s: %(message)s', level=logging.DEBUG)
......
...@@ -11,9 +11,8 @@ import os ...@@ -11,9 +11,8 @@ import os
import sys import sys
from os import path, remove from os import path, remove
#sys.path.insert(1, '../lib/') sys.path.insert(1, '../lib/')
#import tools as tl import tools as tl
NACCESS_PATH = 'naccess'
def rimcoresup(rsa_rec,rsa_lig,rsa_complex): def rimcoresup(rsa_rec,rsa_lig,rsa_complex):
'''INPUT: file rsa da NACCESS. '''INPUT: file rsa da NACCESS.
...@@ -180,11 +179,11 @@ def rimcoresup(rsa_rec,rsa_lig,rsa_complex): ...@@ -180,11 +179,11 @@ def rimcoresup(rsa_rec,rsa_lig,rsa_complex):
def get_scr(rec, lig, com, name): def get_scr(rec, lig, com, name):
#print('rec', path.basename(rec.replace('pdb', 'rsa'))) #print('rec', path.basename(rec.replace('pdb', 'rsa')))
cmdcompl=NACCESS_PATH + ' ' + com cmdcompl=tl.NACCESS_PATH + ' ' + com
os.system(cmdcompl) os.system(cmdcompl)
cmdrec=NACCESS_PATH + ' ' + rec cmdrec=tl.NACCESS_PATH + ' ' + rec
os.system(cmdrec) os.system(cmdrec)
cmdlig=NACCESS_PATH + ' ' + lig cmdlig=tl.NACCESS_PATH + ' ' + lig
os.system(cmdlig) os.system(cmdlig)
# ('GLN', 'B', '44', '55.7', 'receptor') # ('GLN', 'B', '44', '55.7', 'receptor')
......
#!/usr/bin/env python3
# -*- coding: utf-8 -*-
"""
Created on Fri Feb 7 16:33:47 2020
@author: mohseni
"""
import logging
import numpy as np
import pickle
import shutil
import pypdb
import pandas as pd
import protein as pr
from prody import *
from os import path, mkdir, remove, getenv, listdir, system
from io import StringIO
import urllib
import re
import glob
from subprocess import CalledProcessError, check_call
import traceback
import sys
import gzip
#========================================================
#NACCESS
NACCESS_PATH='naccess'
#========================================================
def save_obj(obj, name):
with open(name + '.pkl', 'wb') as f:
pickle.dump(obj, f, pickle.HIGHEST_PROTOCOL)
def load_obj(name):
with open(name + '.pkl', 'rb') as f:
return pickle.load(f)
def do_processing(cases, function, use_multiprocessing):
if use_multiprocessing:
import multiprocessing
max_cpus = 30
manager = multiprocessing.Manager()
report_dict = manager.dict()
pool = multiprocessing.Pool(processes = min(max_cpus, multiprocessing.cpu_count()))
else:
report_dict = dict()
for args in cases:
args += (report_dict,)
if use_multiprocessing:
pool.apply_async(function, args = args)
else:
function(*args)
if use_multiprocessing:
pool.close()
pool.join()
return dict(report_dict)
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