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DLA-Ranker
DLA-Ranker
Commits
736d637d
Commit
736d637d
authored
Apr 07, 2022
by
DLA-Ranker
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codeStyleConfig.xml
...entation/deepScoring/.idea/codeStyles/codeStyleConfig.xml
+0
-6
deepScoring.iml
Representation/deepScoring/.idea/deepScoring.iml
+0
-15
Project_Default.xml
.../deepScoring/.idea/inspectionProfiles/Project_Default.xml
+0
-14
misc.xml
Representation/deepScoring/.idea/misc.xml
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-5
modules.xml
Representation/deepScoring/.idea/modules.xml
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-9
vcs.xml
Representation/deepScoring/.idea/vcs.xml
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-7
workspace.xml
Representation/deepScoring/.idea/workspace.xml
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-596
routing_analysis-checkpoint.ipynb
...ring/.ipynb_checkpoints/routing_analysis-checkpoint.ipynb
+0
-0
generate_cubes.py
Representation/generate_cubes.py
+1
-1
load_data.py
Representation/load_data.py
+0
-0
scr.py
Representation/scr.py
+5
-6
tools.py
lib/tools.py
+62
-0
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Representation/deepScoring/.ipynb_checkpoints/routing_analysis-checkpoint.ipynb
deleted
100644 → 0
View file @
901a69e1
This source diff could not be displayed because it is too large. You can
view the blob
instead.
Representation/generate_cubes.py
View file @
736d637d
...
@@ -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
=
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,
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
)
...
...
Representation/
deepScoring/
load_data.py
→
Representation/load_data.py
View file @
736d637d
File moved
Representation/scr.py
View file @
736d637d
...
@@ -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')
...
...
lib/tools.py
0 → 100644
View file @
736d637d
#!/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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