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schwede
openstructure
Commits
fa25403e
Verified
Commit
fa25403e
authored
1 year ago
by
Xavier Robin
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refactor: update test script to use modern scorer
parent
25d75db1
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docker/test_docker.py
+7
-5
7 additions, 5 deletions
docker/test_docker.py
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docker/test_docker.py
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View file @
fa25403e
import
ost
import
ost
from
ost.mol.alg
import
qsscoring
from
ost.mol.alg
import
scoring
,
qsscoring
from
ost
import
conop
from
ost
import
conop
lib
=
conop
.
GetDefaultLib
()
lib
=
conop
.
GetDefaultLib
()
...
@@ -13,13 +13,15 @@ else:
...
@@ -13,13 +13,15 @@ else:
# load two biounits to compare
# load two biounits to compare
ent_full
=
ost
.
io
.
LoadPDB
(
'
3ia3
'
,
remote
=
True
)
ent_full
=
ost
.
io
.
LoadPDB
(
'
3ia3
'
,
remote
=
True
)
ent_1
=
ent_full
.
Select
(
'
cname=A,D
'
)
ent_1
=
ent_full
.
Select
(
'
cname=A,D
'
)
ent_2
=
ent_full
.
Select
(
'
cname=B
,C
'
)
ent_2
=
ent_full
.
Select
(
'
cname=B
'
)
# get score
# get score
ost
.
PushVerbosityLevel
(
3
)
ost
.
PushVerbosityLevel
(
3
)
try
:
try
:
qs_scorer
=
qsscoring
.
QSscorer
(
ent_1
,
ent_2
)
scorer
=
scoring
.
Scorer
(
ent_1
,
ent_2
)
ost
.
LogScript
(
'
QSscore:
'
,
str
(
qs_scorer
.
global_score
))
ost
.
LogScript
(
'
QSscore:
'
,
str
(
scorer
.
qs_global
))
ost
.
LogScript
(
'
Chain mapping used:
'
,
str
(
qs_scorer
.
chain_mapping
))
ost
.
LogScript
(
'
Chain mapping used:
'
,
str
(
scorer
.
chain_mapper
))
print
(
dir
(
scorer
.
chain_mapper
))
ost
.
LogScript
(
'
Chain mapping used:
'
,
str
(
scorer
.
chain_mapper
))
except
qsscoring
.
QSscoreError
as
ex
:
except
qsscoring
.
QSscoreError
as
ex
:
# default handling: report failure and set score to 0
# default handling: report failure and set score to 0
ost
.
LogError
(
'
QSscore failed:
'
,
str
(
ex
))
ost
.
LogError
(
'
QSscore failed:
'
,
str
(
ex
))
...
...
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Xavier Robin
@zohixe92
mentioned in commit
3b45117a
·
1 year ago
mentioned in commit
3b45117a
mentioned in commit 3b45117aab244b7dce5e756834474a1d4bfd5ccd
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